PubChemLite - Schembl6805134 (C35H47NO9)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C35H47NO9/c1-2-3-4-7-10-17-28(37)18-11-8-5-6-9-12-19-29(35(45,34(43)44)24-31(38)39)32(40)36-30(33(41)42)23-25-20-21-26-15-13-14-16-27(26)22-25/h12-16,19-22,29-30,45H,2-11,17-18,23-24H2,1H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b19-12+/t29-,30+,35+/m1/s1

InChIKey

LXZZBYFLTDIMPX-QWYRCRRKSA-N

Compound name

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-1,11-dioxooctadec-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]+	626.33238	220.7
[M+Na]+	648.31432	229.3
[M-H]-	624.31782	223.9
[M+NH4]+	643.35892	227.4
[M+K]+	664.28826	224.9
[M+H-H2O]+	608.32236	242.6
[M+HCOO]-	670.32330	221.2
[M+CH3COO]-	684.33895	262.1
[M+Na-2H]-	646.29977	242.7
[M]+	625.32455	217.2
[M]-	625.32565	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.33238

220.7

[M+Na]+

648.31432

229.3

[M-H]-

624.31782

223.9

[M+NH4]+

643.35892

227.4

[M+K]+

664.28826

224.9

[M+H-H2O]+

608.32236

242.6

[M+HCOO]-

670.32330

221.2

[M+CH3COO]-

684.33895

262.1

[M+Na-2H]-

646.29977

242.7

[M]+

625.32455

217.2

[M]-

625.32565

217.2

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

Schembl6805134

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe