CID 171990387

[manac4]hassallidin c

Structural Information

Molecular Formula
C86H136N12O36
SMILES
CCCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C86H136N12O36/c1-13-15-16-17-18-19-20-21-22-23-24-28-57(131-85-70(114)71(56(108)39-125-85)134-84-65(90-45(7)102)69(113)67(111)58(38-99)132-84)68(112)82(122)96-63(42(4)101)79(119)97-64-43(5)126-83(123)54(27-25-26-35-87)93-81(121)66(44(6)127-86-74(130-49(11)106)73(129-48(10)105)72(128-47(9)104)59(133-86)40-124-46(8)103)98(12)61(110)37-89-75(115)53(33-34-60(88)109)92-76(116)52(14-2)91-77(117)55(36-50-29-31-51(107)32-30-50)94-78(118)62(41(3)100)95-80(64)120/h14,29-32,41-44,53-59,62-74,84-86,99-101,107-108,111-114H,13,15-28,33-40,87H2,1-12H3,(H2,88,109)(H,89,115)(H,90,102)(H,91,117)(H,92,116)(H,93,121)(H,94,118)(H,95,120)(H,96,122)(H,97,119)
InChIKey
OSZYVYMHRUEWHV-UHFFFAOYSA-N
Compound name
[6-[1-[24-[[2-[[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1912.918 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1913.9253 390.7
[M+Na]+ 1935.9072 382.9
[M-H]- 1911.9107 395.3
[M+NH4]+ 1930.9518 386.3
[M+K]+ 1951.8812 368.8
[M+H-H2O]+ 1895.9153 366.3
[M+HCOO]- 1957.9162 383.9
[M+CH3COO]- 1971.9319 383.3
[M+Na-2H]- 1933.8927 419.4
[M]+ 1912.9175 372.4
[M]- 1912.9185 372.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.