CID 3033578

73744-58-8

Structural Information

Molecular Formula
C24H36N2O3S
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CSC(=N5)N)O)C)C
InChI
InChI=1S/C24H36N2O3S/c1-14(27)29-16-6-9-22(2)15(12-16)4-5-18-17(22)7-10-23(3)19(8-11-24(18,23)28)20-13-30-21(25)26-20/h13,15-19,28H,4-12H2,1-3H3,(H2,25,26)/t15-,16+,17+,18-,19-,22+,23-,24+/m1/s1
InChIKey
VHVOFWUBAVBEIC-FQOACUHZSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14S,17S)-17-(2-amino-1,3-thiazol-4-yl)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.24466 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.25194 202.1
[M+Na]+ 455.23388 206.5
[M-H]- 431.23738 205.7
[M+NH4]+ 450.27848 222.1
[M+K]+ 471.20782 201.2
[M+H-H2O]+ 415.24192 196.8
[M+HCOO]- 477.24286 204.7
[M+CH3COO]- 491.25851 208.6
[M+Na-2H]- 453.21933 199.0
[M]+ 432.24411 198.0
[M]- 432.24521 198.0
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.