PubChemLite - Vitamin k1 (C31H46O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C

InChI

InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

InChIKey

MBWXNTAXLNYFJB-NKFFZRIASA-N

Compound name

2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-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]+	451.35708	220.8
[M+Na]+	473.33902	222.3
[M-H]-	449.34252	222.6
[M+NH4]+	468.38362	231.0
[M+K]+	489.31296	216.2
[M+H-H2O]+	433.34706	212.4
[M+HCOO]-	495.34800	233.0
[M+CH3COO]-	509.36365	243.6
[M+Na-2H]-	471.32447	211.9
[M]+	450.34925	225.4
[M]-	450.35035	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.35708

220.8

[M+Na]+

473.33902

222.3

[M-H]-

449.34252

222.6

[M+NH4]+

468.38362

231.0

[M+K]+

489.31296

216.2

[M+H-H2O]+

433.34706

212.4

[M+HCOO]-

495.34800

233.0

[M+CH3COO]-

509.36365

243.6

[M+Na-2H]-

471.32447

211.9

[M]+

450.34925

225.4

[M]-

450.35035

225.4

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

Vitamin k1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe