CID 57038

96262-20-3

Structural Information

Molecular Formula
C23H30N2O3S
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)NC)O)C
InChI
InChI=1S/C23H30N2O3S/c1-21-8-6-14(26)10-13(21)4-5-15-16-7-9-23(28,18-12-29-20(24-3)25-18)22(16,2)11-17(27)19(15)21/h10,12,15-16,19,28H,4-9,11H2,1-3H3,(H,24,25)/t15-,16-,19+,21-,22-,23-/m0/s1
InChIKey
YTFYVDNRAVXPEU-JSSOTJSQSA-N
Compound name
(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-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

414.19772 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.20500 195.2
[M+Na]+ 437.18694 202.4
[M-H]- 413.19044 200.3
[M+NH4]+ 432.23154 216.4
[M+K]+ 453.16088 196.2
[M+H-H2O]+ 397.19498 189.7
[M+HCOO]- 459.19592 201.4
[M+CH3COO]- 473.21157 203.4
[M+Na-2H]- 435.17239 194.7
[M]+ 414.19717 193.4
[M]- 414.19827 193.4
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.