CID 10862961

66874-05-3

Structural Information

Molecular Formula
C26H40O5
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C
InChI
InChI=1S/C26H40O5/c1-15(5-10-24(29)30)20-8-9-21-19-7-6-17-13-18(31-16(2)27)11-12-25(17,3)22(19)14-23(28)26(20,21)4/h15,17-22H,5-14H2,1-4H3,(H,29,30)/t15-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1
InChIKey
HZNDGGABZZJKNK-SIKGHVKHSA-N
Compound name
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

432.28757 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.294846 207.5
[M+Na]+ 455.276788 208.8
[M-H]- 431.280294 208.8
[M+NH4]+ 450.321393 224.7
[M+K]+ 471.250728 204.6
[M+H-H2O]+ 415.284830 202.3
[M+HCOO]- 477.285771 210.7
[M+CH3COO]- 491.301421 231.0
[M+Na-2H]- 453.262236 201.4
[M]+ 432.28702142 202.5
[M]- 432.28811858 202.5
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

patents stripe