26-methyl nigranoate (C31H48O4)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(/C)\C(=O)OC)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)C)C)C

InChI

InChI=1S/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10-

InChIKey

IVXMRCQSVUIHRC-YVNNLAQVSA-N

Compound name

3-[5-[(Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic 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]+	485.362536	218.8
[M+Na]+	507.344478	221.2
[M-H]-	483.347984	220.9
[M+NH4]+	502.389083	232.4
[M+K]+	523.318418	217.6
[M+H-H2O]+	467.352520	216.9
[M+HCOO]-	529.353461	220.5
[M+CH3COO]-	543.369111	241.8
[M+Na-2H]-	505.329926	212.7
[M]+	484.35471142	221.0
[M]-	484.35580858	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.362536

218.8

[M+Na]+

507.344478

221.2

[M-H]-

483.347984

220.9

[M+NH4]+

502.389083

232.4

[M+K]+

523.318418

217.6

[M+H-H2O]+

467.352520

216.9

[M+HCOO]-

529.353461

220.5

[M+CH3COO]-

543.369111

241.8

[M+Na-2H]-

505.329926

212.7

[M]+

484.35471142

221.0

[M]-

484.35580858

221.0

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

26-methyl nigranoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe