PubChemLite - Cyclohexoxycarbonyl-formyl-isopropyl-methyl-[?]carboxylic acid (C26H36O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C(=O)OC5CCCCC5

InChI

InChI=1S/C26H36O5/c1-15(2)21-11-17-12-24(14-27)20-10-9-16(3)19(20)13-25(17,26(21,24)22(28)29)23(30)31-18-7-5-4-6-8-18/h11,14-20H,4-10,12-13H2,1-3H3,(H,28,29)/t16-,17?,19-,20-,24+,25?,26+/m1/s1

InChIKey

GOPLECLSPSZDAM-LCTFQANOSA-N

Compound name

(1S,4R,5R,8R,9S)-2-cyclohexyloxycarbonyl-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-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]+	429.26358	208.2
[M+Na]+	451.24552	210.9
[M-H]-	427.24902	212.9
[M+NH4]+	446.29012	230.7
[M+K]+	467.21946	205.9
[M+H-H2O]+	411.25356	204.6
[M+HCOO]-	473.25450	215.1
[M+CH3COO]-	487.27015	227.2
[M+Na-2H]-	449.23097	201.4
[M]+	428.25575	205.5
[M]-	428.25685	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.26358

208.2

[M+Na]+

451.24552

210.9

[M-H]-

427.24902

212.9

[M+NH4]+

446.29012

230.7

[M+K]+

467.21946

205.9

[M+H-H2O]+

411.25356

204.6

[M+HCOO]-

473.25450

215.1

[M+CH3COO]-

487.27015

227.2

[M+Na-2H]-

449.23097

201.4

[M]+

428.25575

205.5

[M]-

428.25685

205.5

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

Cyclohexoxycarbonyl-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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