CID 171990273

[c151, manac2]hassallidin c

Structural Information

Molecular Formula
C81H130N12O34
SMILES
CCCCCCCCCCCCC(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)O)O)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C81H130N12O34/c1-11-13-14-15-16-17-18-19-20-21-25-52(124-80-67(109)68(51(101)36-120-80)127-79-60(85-42(7)97)64(106)62(104)53(35-94)125-79)63(105)77(117)91-58(39(4)96)74(114)92-59-40(5)121-78(118)49(24-22-23-32-82)88-76(116)61(41(6)122-81-66(108)65(107)69(123-44(9)99)54(126-81)37-119-43(8)98)93(10)56(103)34-84-70(110)48(30-31-55(83)102)87-71(111)47(12-2)86-72(112)50(33-45-26-28-46(100)29-27-45)89-73(113)57(38(3)95)90-75(59)115/h12,26-29,38-41,48-54,57-69,79-81,94-96,100-101,104-109H,11,13-25,30-37,82H2,1-10H3,(H2,83,102)(H,84,110)(H,85,97)(H,86,112)(H,87,111)(H,88,116)(H,89,113)(H,90,115)(H,91,117)(H,92,114)
InChIKey
FAFUGLUQLGYGJP-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-hydroxypentadecanoyl]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-acetyloxy-4,5-dihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1814.8812 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1815.8885 378.2
[M+Na]+ 1837.8704 371.5
[M-H]- 1813.8739 381.0
[M+NH4]+ 1832.9150 373.9
[M+K]+ 1853.8444 358.1
[M+H-H2O]+ 1797.8785 354.7
[M+HCOO]- 1859.8794 371.8
[M+CH3COO]- 1873.8951 371.5
[M+Na-2H]- 1835.8559 406.7
[M]+ 1814.8807 361.4
[M]- 1814.8817 361.4
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.