CID 386755

Nsc679434

Structural Information

Molecular Formula
C27H32O5S
SMILES
CC1=C2CCC3C(C2=C(C=C1)OS(=O)(=O)C4=CC=CC=C4)CCC5(C3CCC5OC(=O)C)C
InChI
InChI=1S/C27H32O5S/c1-17-9-13-24(32-33(29,30)19-7-5-4-6-8-19)26-20(17)10-11-21-22(26)15-16-27(3)23(21)12-14-25(27)31-18(2)28/h4-9,13,21-23,25H,10-12,14-16H2,1-3H3
InChIKey
UJPIXJNFAQABFH-UHFFFAOYSA-N
Compound name
[1-(benzenesulfonyloxy)-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.19705 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.20433 212.4
[M+Na]+ 491.18627 217.2
[M-H]- 467.18977 219.6
[M+NH4]+ 486.23087 227.3
[M+K]+ 507.16021 212.9
[M+H-H2O]+ 451.19431 205.3
[M+HCOO]- 513.19525 218.7
[M+CH3COO]- 527.21090 233.6
[M+Na-2H]- 489.17172 212.4
[M]+ 468.19650 214.6
[M]- 468.19760 214.6
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.