PubChemLite - 2-o-protocatechuoylalphitolic acid (C37H52O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)

InChIKey

MKDOBXUKRMFQNI-UHFFFAOYSA-N

Compound name

10-(3,4-dihydroxybenzoyl)oxy-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic 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]+	609.37858	239.3
[M+Na]+	631.36052	243.0
[M+NH4]+	626.40512	250.1
[M+K]+	647.33446	232.2
[M-H]-	607.36402	239.4
[M+Na-2H]-	629.34597	239.8
[M]+	608.37075	240.1
[M]-	608.37185	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.37858

239.3

[M+Na]+

631.36052

243.0

[M+NH4]+

626.40512

250.1

[M+K]+

647.33446

232.2

[M-H]-

607.36402

239.4

[M+Na-2H]-

629.34597

239.8

[M]+

608.37075

240.1

[M]-

608.37185

240.1

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

2-o-protocatechuoylalphitolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe