PubChemLite - Eburicoic acid (C31H50O3)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O

InChI

InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1

InChIKey

UGMQOYZVOPASJF-OXUZYLMNSA-N

Compound name

(2R)-2-[(3S,5R,10S,13R,14R,17R)-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]-6-methyl-5-methylideneheptanoic 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]+	471.38328	219.5
[M+Na]+	493.36522	221.5
[M-H]-	469.36872	219.5
[M+NH4]+	488.40982	238.7
[M+K]+	509.33916	215.7
[M+H-H2O]+	453.37326	215.2
[M+HCOO]-	515.37420	219.4
[M+CH3COO]-	529.38985	239.8
[M+Na-2H]-	491.35067	212.4
[M]+	470.37545	214.1
[M]-	470.37655	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.38328

219.5

[M+Na]+

493.36522

221.5

[M-H]-

469.36872

219.5

[M+NH4]+

488.40982

238.7

[M+K]+

509.33916

215.7

[M+H-H2O]+

453.37326

215.2

[M+HCOO]-

515.37420

219.4

[M+CH3COO]-

529.38985

239.8

[M+Na-2H]-

491.35067

212.4

[M]+

470.37545

214.1

[M]-

470.37655

214.1

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

Eburicoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe