CID 24833714

Brn 5393532

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]+ 401.18935 191.5
[M+Na]+ 423.17129 198.9
[M+NH4]+ 418.21589 203.8
[M+K]+ 439.14523 189.1
[M-H]- 399.17479 194.2
[M+Na-2H]- 421.15674 195.6
[M]+ 400.18152 194.0
[M]- 400.18262 194.0
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.