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 192.3
[M+Na]+ 423.17129 200.0
[M-H]- 399.17479 197.2
[M+NH4]+ 418.21589 213.9
[M+K]+ 439.14523 193.7
[M+H-H2O]+ 383.17933 187.1
[M+HCOO]- 445.18027 198.2
[M+CH3COO]- 459.19592 200.7
[M+Na-2H]- 421.15674 191.3
[M]+ 400.18152 189.3
[M]- 400.18262 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.