CID 58419211

843666-31-9

Structural Information

Molecular Formula
C29H43NO6
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCCCCCCCCCCCCCCC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C29H43NO6/c31-26-22-23-27(32)30(26)36-29(34)21-17-12-10-8-6-4-2-1-3-5-7-9-11-16-20-28(33)35-24-25-18-14-13-15-19-25/h13-15,18-19H,1-12,16-17,20-24H2
InChIKey
ZMSPORBEWWUAJR-UHFFFAOYSA-N
Compound name
1-O-benzyl 18-O-(2,5-dioxopyrrolidin-1-yl) octadecanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

501.30905 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.31633 228.4
[M+Na]+ 524.29827 227.9
[M-H]- 500.30177 230.6
[M+NH4]+ 519.34287 234.7
[M+K]+ 540.27221 223.4
[M+H-H2O]+ 484.30631 217.8
[M+HCOO]- 546.30725 244.1
[M+CH3COO]- 560.32290 241.0
[M+Na-2H]- 522.28372 221.1
[M]+ 501.30850 236.2
[M]- 501.30960 236.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe