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 238.6
[M+Na]+ 610.33502 238.6
[M+NH4]+ 605.37962 245.2
[M+K]+ 626.30896 233.8
[M-H]- 586.33852 238.4
[M+Na-2H]- 608.32047 235.5
[M]+ 587.34525 238.0
[M]- 587.34635 238.0
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.