PubChemLite - [cyclohexyl(methyl)amino]methyl-formyl-isopropyl-methyl-[?]carboxylic acid (C27H41NO3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@H]1CC3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CN(C)C5CCCCC5

InChI

InChI=1S/C27H41NO3/c1-17(2)23-12-19-13-26(16-29)22-11-10-18(3)21(22)14-25(19,27(23,26)24(30)31)15-28(4)20-8-6-5-7-9-20/h12,16-22H,5-11,13-15H2,1-4H3,(H,30,31)/t18-,19+,21-,22-,25?,26+,27-/m1/s1

InChIKey

CJJMPPIJFMLDFT-FKFBBDPWSA-N

Compound name

(1R,4R,5R,8R,9S,11R)-2-[[cyclohexyl(methyl)amino]methyl]-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]+	428.31593	208.7
[M+Na]+	450.29787	210.5
[M-H]-	426.30137	214.4
[M+NH4]+	445.34247	231.8
[M+K]+	466.27181	205.3
[M+H-H2O]+	410.30591	204.1
[M+HCOO]-	472.30685	217.3
[M+CH3COO]-	486.32250	234.2
[M+Na-2H]-	448.28332	201.8
[M]+	427.30810	205.2
[M]-	427.30920	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.31593

208.7

[M+Na]+

450.29787

210.5

[M-H]-

426.30137

214.4

[M+NH4]+

445.34247

231.8

[M+K]+

466.27181

205.3

[M+H-H2O]+

410.30591

204.1

[M+HCOO]-

472.30685

217.3

[M+CH3COO]-

486.32250

234.2

[M+Na-2H]-

448.28332

201.8

[M]+

427.30810

205.2

[M]-

427.30920

205.2

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

[cyclohexyl(methyl)amino]methyl-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe