PubChemLite - Vatiquinone (C29H44O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C

InChI

InChI=1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1

InChIKey

LNOVHERIIMJMDG-XZXLULOTSA-N

Compound name

2-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

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]+	441.33632	211.6
[M+Na]+	463.31826	214.9
[M-H]-	439.32176	212.3
[M+NH4]+	458.36286	221.5
[M+K]+	479.29220	208.7
[M+H-H2O]+	423.32630	205.4
[M+HCOO]-	485.32724	223.7
[M+CH3COO]-	499.34289	237.9
[M+Na-2H]-	461.30371	202.7
[M]+	440.32849	215.9
[M]-	440.32959	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.33632

211.6

[M+Na]+

463.31826

214.9

[M-H]-

439.32176

212.3

[M+NH4]+

458.36286

221.5

[M+K]+

479.29220

208.7

[M+H-H2O]+

423.32630

205.4

[M+HCOO]-

485.32724

223.7

[M+CH3COO]-

499.34289

237.9

[M+Na-2H]-

461.30371

202.7

[M]+

440.32849

215.9

[M]-

440.32959

215.9

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

Vatiquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe