PubChemLite - 2-butyl-3-methyl-pyrazine (C28H46O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O

InChI

InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14,16-25,29-32H,3,7-13H2,1-2,4-6H3

InChIKey

PPFRJNLKWADOTL-UHFFFAOYSA-N

Compound name

15-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-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]+	479.33672	213.6
[M+Na]+	501.31866	212.4
[M-H]-	477.32216	213.4
[M+NH4]+	496.36326	225.0
[M+K]+	517.29260	212.5
[M+H-H2O]+	461.32670	211.5
[M+HCOO]-	523.32764	209.6
[M+CH3COO]-	537.34329	236.5
[M+Na-2H]-	499.30411	204.8
[M]+	478.32889	204.0
[M]-	478.32999	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.33672

213.6

[M+Na]+

501.31866

212.4

[M-H]-

477.32216

213.4

[M+NH4]+

496.36326

225.0

[M+K]+

517.29260

212.5

[M+H-H2O]+

461.32670

211.5

[M+HCOO]-

523.32764

209.6

[M+CH3COO]-

537.34329

236.5

[M+Na-2H]-

499.30411

204.8

[M]+

478.32889

204.0

[M]-

478.32999

204.0

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

2-butyl-3-methyl-pyrazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe