PubChemLite - (e)-2-methyl-6-(4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl)hept-2-enoic acid (C30H44O4)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(\C)/C(=O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+

InChIKey

ZTKZZRIVAYGFSF-VXLYETTFSA-N

Compound name

(E)-2-methyl-6-(4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[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	213.2
[M+Na]+	491.31319	217.6
[M-H]-	467.31669	215.1
[M+NH4]+	486.35779	233.3
[M+K]+	507.28713	211.7
[M+H-H2O]+	451.32123	208.8
[M+HCOO]-	513.32217	216.5
[M+CH3COO]-	527.33782	239.8
[M+Na-2H]-	489.29864	208.3
[M]+	468.32342	210.3
[M]-	468.32452	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.33125

213.2

[M+Na]+

491.31319

217.6

[M-H]-

467.31669

215.1

[M+NH4]+

486.35779

233.3

[M+K]+

507.28713

211.7

[M+H-H2O]+

451.32123

208.8

[M+HCOO]-

513.32217

216.5

[M+CH3COO]-

527.33782

239.8

[M+Na-2H]-

489.29864

208.3

[M]+

468.32342

210.3

[M]-

468.32452

210.3

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-(4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl)hept-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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