CID 57028

96149-28-9

Structural Information

Molecular Formula
C22H30N2O2S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)N)O)C
InChI
InChI=1S/C22H30N2O2S/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/h11-12,15-17,26H,3-10H2,1-2H3,(H2,23,24)/t15-,16+,17+,20+,21+,22+/m1/s1
InChIKey
VJFYQSBSVJOSFQ-ZHTGMKMRSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-(2-amino-1,3-thiazol-4-yl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.2028 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.210076 190.2
[M+Na]+ 409.192018 197.2
[M-H]- 385.195524 194.9
[M+NH4]+ 404.236623 212.3
[M+K]+ 425.165958 190.7
[M+H-H2O]+ 369.200060 184.4
[M+HCOO]- 431.201001 195.9
[M+CH3COO]- 445.216651 198.4
[M+Na-2H]- 407.177466 189.1
[M]+ 386.20225142 186.0
[M]- 386.20334858 186.0
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.