CID 3051368

67462-32-2

Structural Information

Molecular Formula
C26H38O6
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)C=C)O)C)C
InChI
InChI=1S/C26H38O6/c1-5-23(29)31-15-22(28)21-10-13-26(30)20-7-6-17-14-18(32-16(2)27)8-11-24(17,3)19(20)9-12-25(21,26)4/h5,17-21,30H,1,6-15H2,2-4H3/t17-,18+,19+,20-,21+,24+,25-,26+/m1/s1
InChIKey
LEIGTUZLBHBSPM-JHOXUQFISA-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] prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.26685 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.27413 209.0
[M+Na]+ 469.25607 210.8
[M-H]- 445.25957 210.1
[M+NH4]+ 464.30067 227.1
[M+K]+ 485.23001 206.9
[M+H-H2O]+ 429.26411 203.9
[M+HCOO]- 491.26505 212.5
[M+CH3COO]- 505.28070 230.2
[M+Na-2H]- 467.24152 205.2
[M]+ 446.26630 204.9
[M]- 446.26740 204.9
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.