PubChemLite - 3-o-protocatechuoylceanothic acid (C37H50O8)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)OC(=O)C6=CC(=C(C=C6)O)O)C(=O)O)C)C)C(=O)O

InChI

InChI=1S/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44)

InChIKey

FGJNOXMHWXEMHU-UHFFFAOYSA-N

Compound name

16-(3,4-dihydroxybenzoyl)oxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic 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]+	623.35788	244.9
[M+Na]+	645.33982	247.6
[M-H]-	621.34332	246.3
[M+NH4]+	640.38442	260.3
[M+K]+	661.31376	243.1
[M+H-H2O]+	605.34786	241.9
[M+HCOO]-	667.34880	239.2
[M+CH3COO]-	681.36445	262.2
[M+Na-2H]-	643.32527	237.4
[M]+	622.35005	241.4
[M]-	622.35115	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.35788

244.9

[M+Na]+

645.33982

247.6

[M-H]-

621.34332

246.3

[M+NH4]+

640.38442

260.3

[M+K]+

661.31376

243.1

[M+H-H2O]+

605.34786

241.9

[M+HCOO]-

667.34880

239.2

[M+CH3COO]-

681.36445

262.2

[M+Na-2H]-

643.32527

237.4

[M]+

622.35005

241.4

[M]-

622.35115

241.4

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

3-o-protocatechuoylceanothic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe