PubChemLite - (+)-subersic acid (C27H38O3)

Structural Information

Molecular Formula

SMILES

CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CC/C(=C/CC3=C(C=CC(=C3)C(=O)O)O)/C

InChI

InChI=1S/C27H38O3/c1-18(7-10-20-17-21(25(29)30)11-13-23(20)28)8-12-22-19(2)9-14-24-26(3,4)15-6-16-27(22,24)5/h7,11,13,17,24,28H,6,8-10,12,14-16H2,1-5H3,(H,29,30)/b18-7+/t24-,27+/m0/s1

InChIKey

RIYHRKNIDKXDII-UEKCLBEQSA-N

Compound name

3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-hydroxybenzoic 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]+	411.28938	203.5
[M+Na]+	433.27132	207.3
[M-H]-	409.27482	206.8
[M+NH4]+	428.31592	217.9
[M+K]+	449.24526	201.6
[M+H-H2O]+	393.27936	196.5
[M+HCOO]-	455.28030	213.0
[M+CH3COO]-	469.29595	225.9
[M+Na-2H]-	431.25677	199.8
[M]+	410.28155	200.7
[M]-	410.28265	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.28938

203.5

[M+Na]+

433.27132

207.3

[M-H]-

409.27482

206.8

[M+NH4]+

428.31592

217.9

[M+K]+

449.24526

201.6

[M+H-H2O]+

393.27936

196.5

[M+HCOO]-

455.28030

213.0

[M+CH3COO]-

469.29595

225.9

[M+Na-2H]-

431.25677

199.8

[M]+

410.28155

200.7

[M]-

410.28265

200.7

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

(+)-subersic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe