CID 57152

96996-84-8

Structural Information

Molecular Formula
C28H36N2O2S
SMILES
C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6=CC=CC=C6)O)C)O
InChI
InChI=1S/C28H36N2O2S/c1-26-13-10-20(31)16-18(26)8-9-21-22(26)11-14-27(2)23(21)12-15-28(27,32)24-17-33-25(30-24)29-19-6-4-3-5-7-19/h3-7,16-17,20-23,31-32H,8-15H2,1-2H3,(H,29,30)/t20-,21+,22-,23-,26-,27-,28-/m0/s1
InChIKey
ZAVNZJZVTKGGII-RSFKWRCVSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17R)-17-(2-anilino-1,3-thiazol-4-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.24976 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.25704 207.8
[M+Na]+ 487.23898 213.0
[M-H]- 463.24248 214.3
[M+NH4]+ 482.28358 225.8
[M+K]+ 503.21292 205.4
[M+H-H2O]+ 447.24702 199.8
[M+HCOO]- 509.24796 212.2
[M+CH3COO]- 523.26361 214.1
[M+Na-2H]- 485.22443 206.5
[M]+ 464.24921 203.1
[M]- 464.25031 203.1
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.