(3alpha,20r,24z)-3-hydroxy-21-oxoeupha-8,24-dien-26-oic acid (C30H46O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H46O4/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/h8,18,20-21,24-25,32H,7,9-17H2,1-6H3,(H,33,34)/b19-8-

InChIKey

VYZGQLBKGMFPIP-UWVJOHFNSA-N

Compound name

(Z)-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-7-oxohept-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]+	471.346876	218.1
[M+Na]+	493.328818	221.0
[M-H]-	469.332324	218.3
[M+NH4]+	488.373423	237.2
[M+K]+	509.302758	214.8
[M+H-H2O]+	453.336860	213.5
[M+HCOO]-	515.337801	219.7
[M+CH3COO]-	529.353451	237.0
[M+Na-2H]-	491.314266	213.0
[M]+	470.33905142	213.7
[M]-	470.34014858	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.346876

218.1

[M+Na]+

493.328818

221.0

[M-H]-

469.332324

218.3

[M+NH4]+

488.373423

237.2

[M+K]+

509.302758

214.8

[M+H-H2O]+

453.336860

213.5

[M+HCOO]-

515.337801

219.7

[M+CH3COO]-

529.353451

237.0

[M+Na-2H]-

491.314266

213.0

[M]+

470.33905142

213.7

[M]-

470.34014858

213.7

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

(3alpha,20r,24z)-3-hydroxy-21-oxoeupha-8,24-dien-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe