CID 3051369

67462-33-3

Structural Information

Molecular Formula
C25H37ClO6
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@H]4C(=O)COC(=O)CCl)O)C)C
InChI
InChI=1S/C25H37ClO6/c1-15(27)32-17-6-9-23(2)16(12-17)4-5-19-18(23)7-10-24(3)20(8-11-25(19,24)30)21(28)14-31-22(29)13-26/h16-20,30H,4-14H2,1-3H3/t16-,17+,18+,19-,20+,23+,24-,25+/m1/s1
InChIKey
QYLYOHCGQGNUAX-XDWZTKLASA-N
Compound name
[2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.22787 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.23515 210.9
[M+Na]+ 491.21709 213.9
[M-H]- 467.22059 212.5
[M+NH4]+ 486.26169 229.4
[M+K]+ 507.19103 209.2
[M+H-H2O]+ 451.22513 207.1
[M+HCOO]- 513.22607 210.7
[M+CH3COO]- 527.24172 231.3
[M+Na-2H]- 489.20254 207.5
[M]+ 468.22732 209.6
[M]- 468.22842 209.6
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.