PubChemLite - 103963-39-9 (C34H50O6)

Structural Information

Molecular Formula

SMILES

CC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(C/C=C(\C)/C(=O)O)OC(=O)C

InChI

InChI=1S/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+

InChIKey

RXLRLJSRXDHQCH-KEBDBYFISA-N

Compound name

(E)-5-acetyloxy-6-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-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]+	555.36798	233.3
[M+Na]+	577.34992	234.8
[M-H]-	553.35342	234.2
[M+NH4]+	572.39452	249.2
[M+K]+	593.32386	231.9
[M+H-H2O]+	537.35796	229.7
[M+HCOO]-	599.35890	234.0
[M+CH3COO]-	613.37455	254.8
[M+Na-2H]-	575.33537	226.0
[M]+	554.36015	233.9
[M]-	554.36125	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.36798

233.3

[M+Na]+

577.34992

234.8

[M-H]-

553.35342

234.2

[M+NH4]+

572.39452

249.2

[M+K]+

593.32386

231.9

[M+H-H2O]+

537.35796

229.7

[M+HCOO]-

599.35890

234.0

[M+CH3COO]-

613.37455

254.8

[M+Na-2H]-

575.33537

226.0

[M]+

554.36015

233.9

[M]-

554.36125

233.9

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

103963-39-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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