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]+ 387.21008 188.9
[M+Na]+ 409.19202 196.5
[M+NH4]+ 404.23662 202.1
[M+K]+ 425.16596 186.1
[M-H]- 385.19552 192.3
[M+Na-2H]- 407.17747 193.7
[M]+ 386.20225 191.7
[M]- 386.20335 191.7
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.