CID 3051371

67462-35-5

Structural Information

Molecular Formula
C25H38O6
SMILES
CC(=O)OCC(=O)[C@@H]1CC[C@]2([C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O
InChI
InChI=1S/C25H38O6/c1-15(26)30-14-22(28)21-9-12-25(29)20-6-5-17-13-18(31-16(2)27)7-10-23(17,3)19(20)8-11-24(21,25)4/h17-21,29H,5-14H2,1-4H3/t17-,18+,19+,20-,21+,23+,24-,25+/m1/s1
InChIKey
SHDBIRRQXSOJGM-IAIFLBNXSA-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.26685 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.274126 206.1
[M+Na]+ 457.256068 208.1
[M-H]- 433.259574 207.5
[M+NH4]+ 452.300673 224.9
[M+K]+ 473.230008 205.0
[M+H-H2O]+ 417.264110 201.2
[M+HCOO]- 479.265051 209.8
[M+CH3COO]- 493.280701 228.0
[M+Na-2H]- 455.241516 202.8
[M]+ 434.26630142 202.5
[M]- 434.26739858 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

No patent data available for this compound.