PubChemLite - Menaquinone-4-carboxylic acid (C31H38O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O

InChI

InChI=1S/C31H38O4/c1-21(11-8-12-22(2)15-10-16-24(4)31(34)35)13-9-14-23(3)19-20-26-25(5)29(32)27-17-6-7-18-28(27)30(26)33/h6-7,12-13,16-19H,8-11,14-15,20H2,1-5H3,(H,34,35)/b21-13+,22-12+,23-19+,24-16+

InChIKey

UYLKJIDCJOUGLL-ZGAULBRSSA-N

Compound name

(2E,6E,10E,14E)-2,6,10,14-tetramethyl-16-(3-methyl-1,4-dioxonaphthalen-2-yl)hexadeca-2,6,10,14-tetraenoic acid

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]+	475.28428	219.7
[M+Na]+	497.26622	221.7
[M-H]-	473.26972	220.4
[M+NH4]+	492.31082	227.9
[M+K]+	513.24016	214.5
[M+H-H2O]+	457.27426	212.1
[M+HCOO]-	519.27520	230.7
[M+CH3COO]-	533.29085	241.6
[M+Na-2H]-	495.25167	210.0
[M]+	474.27645	221.8
[M]-	474.27755	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.28428

219.7

[M+Na]+

497.26622

221.7

[M-H]-

473.26972

220.4

[M+NH4]+

492.31082

227.9

[M+K]+

513.24016

214.5

[M+H-H2O]+

457.27426

212.1

[M+HCOO]-

519.27520

230.7

[M+CH3COO]-

533.29085

241.6

[M+Na-2H]-

495.25167

210.0

[M]+

474.27645

221.8

[M]-

474.27755

221.8

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

Menaquinone-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe