CID 56939

95529-39-8

Structural Information

Molecular Formula
C22H32N2O2S
SMILES
C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)N)O)C)O
InChI
InChI=1S/C22H32N2O2S/c1-20-8-5-14(25)11-13(20)3-4-15-16(20)6-9-21(2)17(15)7-10-22(21,26)18-12-27-19(23)24-18/h11-12,14-17,25-26H,3-10H2,1-2H3,(H2,23,24)/t14-,15+,16-,17-,20-,21-,22-/m0/s1
InChIKey
ITLDRWHJGKNXKI-ARAPHXRWSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17R)-17-(2-amino-1,3-thiazol-4-yl)-10,13-dimethyl-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

388.21844 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.22572 188.3
[M+Na]+ 411.20766 195.4
[M+NH4]+ 406.25226 201.5
[M+K]+ 427.18160 185.4
[M-H]- 387.21116 191.5
[M+Na-2H]- 409.19311 192.7
[M]+ 388.21789 190.9
[M]- 388.21899 190.9
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.