CID 21119913

Dtxsid60951160

Structural Information

Molecular Formula
C30H26N6O9
SMILES
C1=CC(=CC(=C1)NC(=O)OCC(COC(=O)NC2=CC=CC(=C2)CN=C=O)OC(=O)NC3=CC=CC(=C3)CN=C=O)CN=C=O
InChI
InChI=1S/C30H26N6O9/c37-18-31-13-21-4-1-7-24(10-21)34-28(40)43-16-27(45-30(42)36-26-9-3-6-23(12-26)15-33-20-39)17-44-29(41)35-25-8-2-5-22(11-25)14-32-19-38/h1-12,27H,13-17H2,(H,34,40)(H,35,41)(H,36,42)
InChIKey
LROWRZDVKJRCSR-UHFFFAOYSA-N
Compound name
2,3-bis[[3-(isocyanatomethyl)phenyl]carbamoyloxy]propyl N-[3-(isocyanatomethyl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.17615 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.183426 238.5
[M+Na]+ 637.165368 237.1
[M-H]- 613.168874 250.2
[M+NH4]+ 632.209973 238.5
[M+K]+ 653.139308 237.7
[M+H-H2O]+ 597.173410 223.8
[M+HCOO]- 659.174351 267.6
[M+CH3COO]- 673.190001 277.7
[M+Na-2H]- 635.150816 240.7
[M]+ 614.17560142 245.1
[M]- 614.17669858 245.1
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

No patent data available for this compound.