PubChemLite - Chembl2312405 (C36H57NO10)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)CCCCCCCC[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCC(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C36H57NO10/c1-4-5-6-9-12-15-28(38)16-13-10-7-8-11-14-17-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h18-21,26,30-31,46H,4-17,22-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/t30-,31+,36+/m1/s1

InChIKey

VURZYWPRAJILCP-IJXWMGFQSA-N

Compound name

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxooctadecan-2-yl]-2-hydroxybutanedioic 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]+	664.40553	239.3
[M+Na]+	686.38747	245.2
[M-H]-	662.39097	242.4
[M+NH4]+	681.43207	247.8
[M+K]+	702.36141	245.2
[M+H-H2O]+	646.39551	238.5
[M+HCOO]-	708.39645	230.9
[M+CH3COO]-	722.41210	270.3
[M+Na-2H]-	684.37292	226.2
[M]+	663.39770	237.0
[M]-	663.39880	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.40553

239.3

[M+Na]+

686.38747

245.2

[M-H]-

662.39097

242.4

[M+NH4]+

681.43207

247.8

[M+K]+

702.36141

245.2

[M+H-H2O]+

646.39551

238.5

[M+HCOO]-

708.39645

230.9

[M+CH3COO]-

722.41210

270.3

[M+Na-2H]-

684.37292

226.2

[M]+

663.39770

237.0

[M]-

663.39880

237.0

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

Chembl2312405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe