CID 24833714

95191-09-6

Structural Information

Molecular Formula
C22H28N2O3S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)N)O)C
InChI
InChI=1S/C22H28N2O3S/c1-20-7-5-13(25)9-12(20)3-4-14-15-6-8-22(27,17-11-28-19(23)24-17)21(15,2)10-16(26)18(14)20/h9,11,14-15,18,27H,3-8,10H2,1-2H3,(H2,23,24)/t14-,15-,18+,20-,21-,22-/m0/s1
InChIKey
JHWGGZZESYETJY-QEGMMJFWSA-N
Compound name
(8S,9S,10R,13S,14S,17R)-17-(2-amino-1,3-thiazol-4-yl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.18207 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.189346 192.3
[M+Na]+ 423.171288 200.0
[M-H]- 399.174794 197.2
[M+NH4]+ 418.215893 213.9
[M+K]+ 439.145228 193.7
[M+H-H2O]+ 383.179330 187.1
[M+HCOO]- 445.180271 198.2
[M+CH3COO]- 459.195921 200.7
[M+Na-2H]- 421.156736 191.3
[M]+ 400.18152142 189.3
[M]- 400.18261858 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.