PubChemLite - (+)-makassaric acid (C27H38O3)

Structural Information

Molecular Formula

SMILES

CC1=CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@@H]1CC4=C(C=CC(=C4)C(=O)O)O)C)(C)C)C

InChI

InChI=1S/C27H38O3/c1-17-7-10-23-26(4,14-11-22-25(2,3)12-6-13-27(22,23)5)20(17)16-19-15-18(24(29)30)8-9-21(19)28/h7-9,15,20,22-23,28H,6,10-14,16H2,1-5H3,(H,29,30)/t20-,22+,23+,26+,27+/m1/s1

InChIKey

VIOMEESUKISOEL-XDEZJFBHSA-N

Compound name

3-[[(1R,4aR,4bS,8aS,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl]-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	202.8
[M+Na]+	433.27132	207.9
[M-H]-	409.27482	207.0
[M+NH4]+	428.31592	220.1
[M+K]+	449.24526	202.3
[M+H-H2O]+	393.27936	194.9
[M+HCOO]-	455.28030	209.6
[M+CH3COO]-	469.29595	226.1
[M+Na-2H]-	431.25677	201.4
[M]+	410.28155	198.0
[M]-	410.28265	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.28938

202.8

[M+Na]+

433.27132

207.9

[M-H]-

409.27482

207.0

[M+NH4]+

428.31592

220.1

[M+K]+

449.24526

202.3

[M+H-H2O]+

393.27936

194.9

[M+HCOO]-

455.28030

209.6

[M+CH3COO]-

469.29595

226.1

[M+Na-2H]-

431.25677

201.4

[M]+

410.28155

198.0

[M]-

410.28265

198.0

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

(+)-makassaric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe