Ns00053306 (C28H38O7)

Structural Information

Molecular Formula

SMILES

CC1=CCC(C(C1CC=C(C)C)C(=O)OC(=O)C2C(CC=C(C2CC=C(C)C)C)C(=O)O)C(=O)O

InChI

InChI=1S/C28H38O7/c1-15(2)7-11-19-17(5)9-13-21(25(29)30)23(19)27(33)35-28(34)24-20(12-8-16(3)4)18(6)10-14-22(24)26(31)32/h7-10,19-24H,11-14H2,1-6H3,(H,29,30)(H,31,32)

InChIKey

AGZIMYNWLBIRKX-UHFFFAOYSA-N

Compound name

6-[6-carboxy-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-ene-1-carbonyl]oxycarbonyl-4-methyl-5-(3-methylbut-2-enyl)cyclohex-3-ene-1-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]+	487.269026	213.0
[M+Na]+	509.250968	213.7
[M-H]-	485.254474	215.0
[M+NH4]+	504.295573	218.9
[M+K]+	525.224908	211.1
[M+H-H2O]+	469.259010	206.3
[M+HCOO]-	531.259951	220.5
[M+CH3COO]-	545.275601	241.4
[M+Na-2H]-	507.236416	199.7
[M]+	486.26120142	212.3
[M]-	486.26229858	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.269026

213.0

[M+Na]+

509.250968

213.7

[M-H]-

485.254474

215.0

[M+NH4]+

504.295573

218.9

[M+K]+

525.224908

211.1

[M+H-H2O]+

469.259010

206.3

[M+HCOO]-

531.259951

220.5

[M+CH3COO]-

545.275601

241.4

[M+Na-2H]-

507.236416

199.7

[M]+

486.26120142

212.3

[M]-

486.26229858

212.3

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

Ns00053306

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe