CID 3067274

Card-20(22)-enolide, 3-((2,2-dimethyl-1-oxopropoxy)methylaminoacetoxy)-14-hydroxy-

Structural Information

Molecular Formula
C31H47NO7
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)CNCOC(=O)C(C)(C)C
InChI
InChI=1S/C31H47NO7/c1-28(2,3)27(35)38-18-32-16-26(34)39-21-8-11-29(4)20(15-21)6-7-24-23(29)9-12-30(5)22(10-13-31(24,30)36)19-14-25(33)37-17-19/h14,20-24,32,36H,6-13,15-18H2,1-5H3/t20-,21+,22-,23+,24-,29+,30-,31?/m1/s1
InChIKey
VTPCAAPXACGSDQ-GIFLSGSOSA-N
Compound name
[[2-[[(3S,5R,8R,9S,10S,13R,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]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.33527 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.34255 229.8
[M+Na]+ 568.32449 229.7
[M-H]- 544.32799 234.4
[M+NH4]+ 563.36909 244.0
[M+K]+ 584.29843 227.7
[M+H-H2O]+ 528.33253 225.7
[M+HCOO]- 590.33347 231.8
[M+CH3COO]- 604.34912 249.8
[M+Na-2H]- 566.30994 227.0
[M]+ 545.33472 227.2
[M]- 545.33582 227.2
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.