PubChemLite - Isocyathisterol (C28H42O2)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(C=CC4=CC(=O)CC[C@]34C)O)C

InChI

InChI=1S/C28H42O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-27(23,6)15-13-25-26(5)14-12-22(29)17-21(26)11-16-28(24,25)30/h7-8,11,16-20,23-25,30H,9-10,12-15H2,1-6H3/b8-7+/t19-,20+,23+,24+,25+,26-,27+,28+/m0/s1

InChIKey

UVNYUMXKLUCIGN-CMLOMSQHSA-N

Compound name

(8R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	411.32576	207.3
[M+Na]+	433.30770	210.4
[M-H]-	409.31120	209.3
[M+NH4]+	428.35230	227.7
[M+K]+	449.28164	203.8
[M+H-H2O]+	393.31574	201.2
[M+HCOO]-	455.31668	212.2
[M+CH3COO]-	469.33233	228.4
[M+Na-2H]-	431.29315	202.4
[M]+	410.31793	202.0
[M]-	410.31903	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.32576

207.3

[M+Na]+

433.30770

210.4

[M-H]-

409.31120

209.3

[M+NH4]+

428.35230

227.7

[M+K]+

449.28164

203.8

[M+H-H2O]+

393.31574

201.2

[M+HCOO]-

455.31668

212.2

[M+CH3COO]-

469.33233

228.4

[M+Na-2H]-

431.29315

202.4

[M]+

410.31793

202.0

[M]-

410.31903

202.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Isocyathisterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe