PubChemLite - Schembl6748261 (C37H57NO10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(=O)CCCCCC/C=C/[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/C37H57NO10/c1-4-5-6-7-10-13-16-29(39)17-14-11-8-9-12-15-18-31(37(47,36(45)46)26-33(40)41)34(42)38-32(35(43)44)25-28-19-21-30(22-20-28)48-24-23-27(2)3/h15,18-22,27,31-32,47H,4-14,16-17,23-26H2,1-3H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b18-15+/t31-,32+,37+/m1/s1

InChIKey

HWOGTXSCHBSGAH-FJLUTIBXSA-N

Compound name

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-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]+	676.40553	240.3
[M+Na]+	698.38747	246.7
[M-H]-	674.39097	243.9
[M+NH4]+	693.43207	249.1
[M+K]+	714.36141	246.6
[M+H-H2O]+	658.39551	239.4
[M+HCOO]-	720.39645	232.4
[M+CH3COO]-	734.41210	271.8
[M+Na-2H]-	696.37292	227.3
[M]+	675.39770	237.9
[M]-	675.39880	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.40553

240.3

[M+Na]+

698.38747

246.7

[M-H]-

674.39097

243.9

[M+NH4]+

693.43207

249.1

[M+K]+

714.36141

246.6

[M+H-H2O]+

658.39551

239.4

[M+HCOO]-

720.39645

232.4

[M+CH3COO]-

734.41210

271.8

[M+Na-2H]-

696.37292

227.3

[M]+

675.39770

237.9

[M]-

675.39880

237.9

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

Schembl6748261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe