PubChemLite - Camaric acid (C35H52O6)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@]46CCC(C5(C)C)(OC6)O)C)C)C(=O)O)(C)C

InChI

InChI=1S/C35H52O6/c1-9-21(2)27(36)41-26-19-29(3,4)18-23-22-10-11-25-32(8,31(22,7)14-16-34(23,26)28(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)20-40-35/h9-10,23-26,39H,11-20H2,1-8H3,(H,37,38)/b21-9-/t23-,24-,25-,26+,31+,32+,33+,34-,35?/m0/s1

InChIKey

RSKOPEQHBSFOLQ-JGLYUHMYSA-N

Compound name

(1S,2S,6S,10R,11S,14S,15R,18R)-20-hydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-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]+	569.38368	227.4
[M+Na]+	591.36562	228.8
[M-H]-	567.36912	222.2
[M+NH4]+	586.41022	246.7
[M+K]+	607.33956	225.0
[M+H-H2O]+	551.37366	212.8
[M+HCOO]-	613.37460	213.0
[M+CH3COO]-	627.39025	227.7
[M+Na-2H]-	589.35107	229.4
[M]+	568.37585	225.3
[M]-	568.37695	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.38368

227.4

[M+Na]+

591.36562

228.8

[M-H]-

567.36912

222.2

[M+NH4]+

586.41022

246.7

[M+K]+

607.33956

225.0

[M+H-H2O]+

551.37366

212.8

[M+HCOO]-

613.37460

213.0

[M+CH3COO]-

627.39025

227.7

[M+Na-2H]-

589.35107

229.4

[M]+

568.37585

225.3

[M]-

568.37695

225.3

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

Camaric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe