CID 23617411

1173-21-3

Structural Information

Molecular Formula
C23H34O5
SMILES
C[C@]12CC[C@@H](C[C@H]1C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
InChI
InChI=1S/C23H34O5/c1-21-6-3-15(24)10-14(21)11-18(25)20-17(21)4-7-22(2)16(5-8-23(20,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16+,17-,18-,20-,21-,22+,23-/m0/s1
InChIKey
JDQWKADNJIUBND-ANHVKYHNSA-N
Compound name
3-[(3S,5S,7S,8S,9S,10S,13R,14S,17R)-3,7,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.24063 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.24791 194.8
[M+Na]+ 413.22985 199.8
[M-H]- 389.23335 199.2
[M+NH4]+ 408.27445 215.2
[M+K]+ 429.20379 194.5
[M+H-H2O]+ 373.23789 190.4
[M+HCOO]- 435.23883 198.8
[M+CH3COO]- 449.25448 202.1
[M+Na-2H]- 411.21530 192.3
[M]+ 390.24008 187.6
[M]- 390.24118 187.6
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.