CID 44146768

Einecs 275-585-0

Structural Information

Molecular Formula
C27H36O2S
SMILES
C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4(C)O)C)CSC5=CC=CC=C5
InChI
InChI=1S/C27H36O2S/c1-25-14-13-24(28)20(17-30-18-7-5-4-6-8-18)21(25)10-9-19-22(25)11-15-26(2)23(19)12-16-27(26,3)29/h4-8,19,22-23,29H,9-17H2,1-3H3/t19-,22+,23+,25+,26+,27?/m1/s1
InChIKey
ZTHICPNHMULZDY-DPHHJUNKSA-N
Compound name
(8R,9S,10R,13S,14S)-17-hydroxy-10,13,17-trimethyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.2436 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.25088 203.3
[M+Na]+ 447.23282 208.6
[M-H]- 423.23632 208.6
[M+NH4]+ 442.27742 223.6
[M+K]+ 463.20676 201.4
[M+H-H2O]+ 407.24086 195.5
[M+HCOO]- 469.24180 207.1
[M+CH3COO]- 483.25745 210.3
[M+Na-2H]- 445.21827 202.1
[M]+ 424.24305 200.1
[M]- 424.24415 200.1
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.