CID 171118961

3,12-diketo-4,6-petromyzonene-24-sulfate

Structural Information

Molecular Formula
C24H34O6S
SMILES
C[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C
InChI
InChI=1S/C24H34O6S/c1-15(5-4-12-30-31(27,28)29)19-8-9-20-18-7-6-16-13-17(25)10-11-23(16,2)21(18)14-22(26)24(19,20)3/h6-7,13,15,18-21H,4-5,8-12,14H2,1-3H3,(H,27,28,29)/t15-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
FLBHRFZBEVTWKR-IHMUCKAYSA-N
Compound name
[(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.2076 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.21488 204.8
[M+Na]+ 473.19682 209.1
[M-H]- 449.20032 206.7
[M+NH4]+ 468.24142 221.9
[M+K]+ 489.17076 205.0
[M+H-H2O]+ 433.20486 200.7
[M+HCOO]- 495.20580 207.8
[M+CH3COO]- 509.22145 228.6
[M+Na-2H]- 471.18227 205.7
[M]+ 450.20705 207.1
[M]- 450.20815 207.1
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.