PubChemLite - Isomasticadienonic acid (C30H46O3)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(\C)/C(=O)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+

InChIKey

KDCSSVADTHDYGI-KEBDBYFISA-N

Compound name

(E)-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)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	214.1
[M+Na]+	477.33392	217.6
[M-H]-	453.33742	215.8
[M+NH4]+	472.37852	234.6
[M+K]+	493.30786	211.3
[M+H-H2O]+	437.34196	208.9
[M+HCOO]-	499.34290	217.1
[M+CH3COO]-	513.35855	237.0
[M+Na-2H]-	475.31937	208.8
[M]+	454.34415	209.9
[M]-	454.34525	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

214.1

[M+Na]+

477.33392

217.6

[M-H]-

453.33742

215.8

[M+NH4]+

472.37852

234.6

[M+K]+

493.30786

211.3

[M+H-H2O]+

437.34196

208.9

[M+HCOO]-

499.34290

217.1

[M+CH3COO]-

513.35855

237.0

[M+Na-2H]-

475.31937

208.8

[M]+

454.34415

209.9

[M]-

454.34525

209.9

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

Isomasticadienonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe