PubChemLite - Emmolic acid (C30H46O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)

InChIKey

WLCHQSHZHFLMJH-UHFFFAOYSA-N

Compound name

16-hydroxy-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]+	487.34181	219.1
[M+Na]+	509.32375	223.6
[M-H]-	485.32725	219.1
[M+NH4]+	504.36835	241.4
[M+K]+	525.29769	216.7
[M+H-H2O]+	469.33179	216.9
[M+HCOO]-	531.33273	216.5
[M+CH3COO]-	545.34838	239.0
[M+Na-2H]-	507.30920	213.0
[M]+	486.33398	213.1
[M]-	486.33508	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.34181

219.1

[M+Na]+

509.32375

223.6

[M-H]-

485.32725

219.1

[M+NH4]+

504.36835

241.4

[M+K]+

525.29769

216.7

[M+H-H2O]+

469.33179

216.9

[M+HCOO]-

531.33273

216.5

[M+CH3COO]-

545.34838

239.0

[M+Na-2H]-

507.30920

213.0

[M]+

486.33398

213.1

[M]-

486.33508

213.1

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

Emmolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe