PubChemLite - (e)-2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoic acid (C30H46O3)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(\C)/C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C

InChI

InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+

InChIKey

MZPNVEOVZSHYMZ-AWQFTUOYSA-N

Compound name

(E)-2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoic 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]+	455.35198	211.3
[M+Na]+	477.33392	215.4
[M-H]-	453.33742	215.0
[M+NH4]+	472.37852	228.4
[M+K]+	493.30786	211.7
[M+H-H2O]+	437.34196	207.5
[M+HCOO]-	499.34290	211.4
[M+CH3COO]-	513.35855	236.6
[M+Na-2H]-	475.31937	207.5
[M]+	454.34415	210.4
[M]-	454.34525	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

211.3

[M+Na]+

477.33392

215.4

[M-H]-

453.33742

215.0

[M+NH4]+

472.37852

228.4

[M+K]+

493.30786

211.7

[M+H-H2O]+

437.34196

207.5

[M+HCOO]-

499.34290

211.4

[M+CH3COO]-

513.35855

236.6

[M+Na-2H]-

475.31937

207.5

[M]+

454.34415

210.4

[M]-

454.34525

210.4

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

(e)-2-methyl-6-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe