PubChemLite - 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl)-5-hydroxy-6-methylhept-6-enoic acid (C32H50O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H50O5/c1-19(2)25(34)11-9-21(28(35)36)22-13-17-32(8)24-10-12-26-29(4,5)27(37-20(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h21-22,25-27,34H,1,9-18H2,2-8H3,(H,35,36)

InChIKey

IPHISYDAYNYHSC-UHFFFAOYSA-N

Compound name

2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-hydroxy-6-methylhept-6-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]+	515.37312	226.9
[M+Na]+	537.35506	228.1
[M-H]-	513.35856	226.4
[M+NH4]+	532.39966	243.9
[M+K]+	553.32900	223.9
[M+H-H2O]+	497.36310	223.4
[M+HCOO]-	559.36404	225.9
[M+CH3COO]-	573.37969	246.6
[M+Na-2H]-	535.34051	219.5
[M]+	514.36529	223.6
[M]-	514.36639	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.37312

226.9

[M+Na]+

537.35506

228.1

[M-H]-

513.35856

226.4

[M+NH4]+

532.39966

243.9

[M+K]+

553.32900

223.9

[M+H-H2O]+

497.36310

223.4

[M+HCOO]-

559.36404

225.9

[M+CH3COO]-

573.37969

246.6

[M+Na-2H]-

535.34051

219.5

[M]+

514.36529

223.6

[M]-

514.36639

223.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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