CID 3033757

Androst-4-ene-3-beta,17-alpha-diol, 17-beta-(2-(methylamino)-4-thiazolyl)-, monohydrate

Structural Information

Molecular Formula
C23H34N2O2S
SMILES
C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC)O)C)O
InChI
InChI=1S/C23H34N2O2S/c1-21-9-6-15(26)12-14(21)4-5-16-17(21)7-10-22(2)18(16)8-11-23(22,27)19-13-28-20(24-3)25-19/h12-13,15-18,26-27H,4-11H2,1-3H3,(H,24,25)/t15-,16+,17-,18-,21-,22-,23-/m0/s1
InChIKey
CCTLCFZVECFAME-KVLFQYKSSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.2341 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24138 193.1
[M+Na]+ 425.22332 199.0
[M-H]- 401.22682 196.7
[M+NH4]+ 420.26792 214.3
[M+K]+ 441.19726 192.5
[M+H-H2O]+ 385.23136 187.6
[M+HCOO]- 447.23230 197.6
[M+CH3COO]- 461.24795 200.6
[M+Na-2H]- 423.20877 192.5
[M]+ 402.23355 189.3
[M]- 402.23465 189.3
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.