CID 171990473

[c181, manac2]hassallidin c

Structural Information

Molecular Formula
C84H136N12O34
SMILES
CCCCCCCCCCCCCCCC(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/C84H136N12O34/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-28-55(127-83-70(112)71(54(104)39-123-83)130-82-63(88-45(7)100)67(109)65(107)56(38-97)128-82)66(108)80(120)94-61(42(4)99)77(117)95-62-43(5)124-81(121)52(27-25-26-35-85)91-79(119)64(44(6)125-84-69(111)68(110)72(126-47(9)102)57(129-84)40-122-46(8)101)96(10)59(106)37-87-73(113)51(33-34-58(86)105)90-74(114)50(12-2)89-75(115)53(36-48-29-31-49(103)32-30-48)92-76(116)60(41(3)98)93-78(62)118/h12,29-32,41-44,51-57,60-72,82-84,97-99,103-104,107-112H,11,13-28,33-40,85H2,1-10H3,(H2,86,105)(H,87,113)(H,88,100)(H,89,115)(H,90,114)(H,91,119)(H,92,116)(H,93,118)(H,94,120)(H,95,117)
InChIKey
YOOMWVIFMGNLNA-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-hydroxyoctadecanoyl]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

1856.9282 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1857.9355 382.3
[M+Na]+ 1879.9174 375.7
[M-H]- 1855.9209 385.3
[M+NH4]+ 1874.9620 378.1
[M+K]+ 1895.8914 362.1
[M+H-H2O]+ 1839.9255 358.7
[M+HCOO]- 1901.9264 375.9
[M+CH3COO]- 1915.9421 375.4
[M+Na-2H]- 1877.9029 411.1
[M]+ 1856.9277 365.2
[M]- 1856.9287 365.2
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.