CID 156960896

Nogkxxmahgcqbs-xfhaoobssa-n

Structural Information

Molecular Formula
C21H36O5S
SMILES
C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)OS(=O)(=O)O
InChI
InChI=1S/C21H36O5S/c1-13(26-27(23,24)25)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22H,4-12H2,1-3H3,(H,23,24,25)/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1
InChIKey
NOGKXXMAHGCQBS-XFHAOOBSSA-N
Compound name
[(1R)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.22833 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.23561 194.0
[M+Na]+ 423.21755 196.3
[M-H]- 399.22105 193.9
[M+NH4]+ 418.26215 212.4
[M+K]+ 439.19149 192.7
[M+H-H2O]+ 383.22559 190.7
[M+HCOO]- 445.22653 193.2
[M+CH3COO]- 459.24218 216.5
[M+Na-2H]- 421.20300 194.2
[M]+ 400.22778 190.4
[M]- 400.22888 190.4
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.