Isomasticadienonalic acid (C30H44O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+

InChIKey

CTZUXTNMDDRMNB-UFWORHAWSA-N

Compound name

(E)-2-methyl-7-oxo-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]+	469.33125	215.5
[M+Na]+	491.31319	219.1
[M-H]-	467.31669	217.1
[M+NH4]+	486.35779	235.3
[M+K]+	507.28713	213.0
[M+H-H2O]+	451.32123	210.6
[M+HCOO]-	513.32217	218.9
[M+CH3COO]-	527.33782	238.4
[M+Na-2H]-	489.29864	210.9
[M]+	468.32342	212.2
[M]-	468.32452	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.33125

215.5

[M+Na]+

491.31319

219.1

[M-H]-

467.31669

217.1

[M+NH4]+

486.35779

235.3

[M+K]+

507.28713

213.0

[M+H-H2O]+

451.32123

210.6

[M+HCOO]-

513.32217

218.9

[M+CH3COO]-

527.33782

238.4

[M+Na-2H]-

489.29864

210.9

[M]+

468.32342

212.2

[M]-

468.32452

212.2

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

Isomasticadienonalic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe