CID 177844268

Dtxsid001377519

Structural Information

Molecular Formula
C25H34O5
SMILES
C[C@]12CC[C@]3([C@H]([C@@H]1CC[C@]2(C#CC(=O)O)O)CC=C4[C@@]3(CCC5(C4)OCCO5)C)C
InChI
InChI=1S/C25H34O5/c1-21-12-13-25(29-14-15-30-25)16-17(21)4-5-18-19-6-8-24(28,9-7-20(26)27)23(19,3)11-10-22(18,21)2/h4,18-19,28H,5-6,8,10-16H2,1-3H3,(H,26,27)/t18-,19-,21-,22-,23-,24+/m0/s1
InChIKey
ZZXGKVGVJZMPBM-VJLLXTKPSA-N
Compound name
3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-9,10,13-trimethylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.24063 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.24791 200.5
[M+Na]+ 437.22985 212.4
[M-H]- 413.23335 204.2
[M+NH4]+ 432.27445 221.1
[M+K]+ 453.20379 198.4
[M+H-H2O]+ 397.23789 190.2
[M+HCOO]- 459.23883 200.7
[M+CH3COO]- 473.25448 207.1
[M+Na-2H]- 435.21530 200.7
[M]+ 414.24008 191.7
[M]- 414.24118 191.7
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.