PubChemLite - Variecolin (C25H36O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC(=O)[C@@H]/2[C@H]1C[C@]3(CC[C@@]4(CC[C@@H]([C@H]4[C@@H]3C/C=C2/C=O)C(=C)C)C)C

InChI

InChI=1S/C25H36O2/c1-15(2)18-8-9-24(4)10-11-25(5)13-19-16(3)12-21(27)22(19)17(14-26)6-7-20(25)23(18)24/h6,14,16,18-20,22-23H,1,7-13H2,2-5H3/b17-6-/t16-,18+,19-,20-,22-,23-,24-,25+/m0/s1

InChIKey

XAYQASOMEVLRKN-NOJNFTMQSA-N

Compound name

(1R,3S,4S,7R,8E,11S,12S,13S,16S)-1,4,16-trimethyl-6-oxo-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-ene-8-carbaldehyde

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]+	369.27883	206.7
[M+Na]+	391.26077	208.7
[M+NH4]+	386.30537	209.6
[M+K]+	407.23471	204.8
[M-H]-	367.26427	206.8
[M+Na-2H]-	389.24622	204.5
[M]+	368.27100	207.0
[M]-	368.27210	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.27883

206.7

[M+Na]+

391.26077

208.7

[M+NH4]+

386.30537

209.6

[M+K]+

407.23471

204.8

[M-H]-

367.26427

206.8

[M+Na-2H]-

389.24622

204.5

[M]+

368.27100

207.0

[M]-

368.27210

207.0

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

Variecolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe