CID 3067273

Card-20(22)-enolide, 3-((((7-carboxy-1-oxohexyl)amino)acetyl)oxy)-14-hydroxy-, (3-beta,5-beta)-

Structural Information

Molecular Formula
C33H49NO8
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)CNC(=O)CCCCCCC(=O)O
InChI
InChI=1S/C33H49NO8/c1-31-14-11-23(42-30(39)19-34-27(35)7-5-3-4-6-8-28(36)37)18-22(31)9-10-26-25(31)12-15-32(2)24(13-16-33(26,32)40)21-17-29(38)41-20-21/h17,22-26,40H,3-16,18-20H2,1-2H3,(H,34,35)(H,36,37)/t22-,23+,24-,25+,26-,31+,32-,33+/m1/s1
InChIKey
YSHRKKRTCKJWGH-MXGKESLWSA-N
Compound name
8-[[2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-8-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.3458 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.35308 239.0
[M+Na]+ 610.33502 236.8
[M-H]- 586.33852 241.5
[M+NH4]+ 605.37962 250.2
[M+K]+ 626.30896 234.1
[M+H-H2O]+ 570.34306 234.4
[M+HCOO]- 632.34400 239.7
[M+CH3COO]- 646.35965 256.2
[M+Na-2H]- 608.32047 232.8
[M]+ 587.34525 236.0
[M]- 587.34635 236.0
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.