CID 47927

Card-20(22)-enolide, 14-hydroxy-2,3-((tetrahydro-3,4,5-trihydroxy-6-methyl-2h-pyran-3,2-diyl)bis(oxy))-, (2-alpha(2s,6r),3-beta,5-alpha)-

Structural Information

Molecular Formula
C29H42O9
SMILES
C[C@@H]1C(C(C2([C@@H](O1)O[C@@H]3C[C@]4([C@@H](CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C[C@H]3O2)C)O)O)O
InChI
InChI=1S/C29H42O9/c1-14-23(31)24(32)29(34)25(36-14)37-21-12-26(2)16(11-20(21)38-29)4-5-19-18(26)6-8-27(3)17(7-9-28(19,27)33)15-10-22(30)35-13-15/h10,14,16-21,23-25,31-34H,4-9,11-13H2,1-3H3/t14-,16+,17-,18?,19?,20-,21-,23?,24?,25+,26+,27-,28+,29?/m1/s1
InChIKey
DDYLPCGVEMZNJL-VEPOLLGMSA-N
Compound name
3-[(1S,3R,8R,10S,12R,14S,18R,19R,22S)-5,6,7,22-tetrahydroxy-8,14,18-trimethyl-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.2829 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29018 220.3
[M+Na]+ 557.27212 224.2
[M-H]- 533.27562 225.3
[M+NH4]+ 552.31672 233.2
[M+K]+ 573.24606 223.2
[M+H-H2O]+ 517.28016 215.1
[M+HCOO]- 579.28110 211.3
[M+CH3COO]- 593.29675 224.2
[M+Na-2H]- 555.25757 217.8
[M]+ 534.28235 215.5
[M]- 534.28345 215.5
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.