CID 3088745

119181-60-1

Structural Information

Molecular Formula
C23H34O4
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@H]3CC[C@@H]4C5=CC(=O)OC5)C)O)O
InChI
InChI=1S/C23H34O4/c1-22-8-7-15(24)10-14(22)3-4-16-18-6-5-17(13-9-21(26)27-12-13)23(18,2)20(25)11-19(16)22/h9,14-20,24-25H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,19+,20-,22+,23-/m1/s1
InChIKey
SFLUOWHWUKEJIC-BEHLGQDMSA-N
Compound name
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.2457 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.252976 192.4
[M+Na]+ 397.234918 196.7
[M-H]- 373.238424 197.8
[M+NH4]+ 392.279523 212.2
[M+K]+ 413.208858 191.3
[M+H-H2O]+ 357.242960 187.4
[M+HCOO]- 419.243901 197.8
[M+CH3COO]- 433.259551 200.0
[M+Na-2H]- 395.220366 188.3
[M]+ 374.24515142 184.6
[M]- 374.24624858 184.6
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.