PubChemLite - Ajulemic acid (C25H36O4)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C)(C)C1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)C(=O)O)O

InChI

InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1

InChIKey

YCHYFHOSGQABSW-RTBURBONSA-N

Compound name

(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-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]+	401.26863	201.4
[M+Na]+	423.25057	206.2
[M-H]-	399.25407	203.4
[M+NH4]+	418.29517	214.3
[M+K]+	439.22451	202.7
[M+H-H2O]+	383.25861	194.9
[M+HCOO]-	445.25955	209.8
[M+CH3COO]-	459.27520	225.2
[M+Na-2H]-	421.23602	202.2
[M]+	400.26080	203.2
[M]-	400.26190	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.26863

201.4

[M+Na]+

423.25057

206.2

[M-H]-

399.25407

203.4

[M+NH4]+

418.29517

214.3

[M+K]+

439.22451

202.7

[M+H-H2O]+

383.25861

194.9

[M+HCOO]-

445.25955

209.8

[M+CH3COO]-

459.27520

225.2

[M+Na-2H]-

421.23602

202.2

[M]+

400.26080

203.2

[M]-

400.26190

203.2

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

Ajulemic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe