CID 119966

Einecs 249-040-2

Structural Information

Molecular Formula
C30H26N6O9
SMILES
C1=CC(=CC(=C1)NC(=O)OCC(COC(=O)NC2=CC=C(C=C2)CN=C=O)OC(=O)NC3=CC=CC(=C3)CN=C=O)CN=C=O
InChI
InChI=1S/C30H26N6O9/c37-18-31-13-21-7-9-24(10-8-21)34-28(40)43-16-27(45-30(42)36-26-6-2-4-23(12-26)15-33-20-39)17-44-29(41)35-25-5-1-3-22(11-25)14-32-19-38/h1-12,27H,13-17H2,(H,34,40)(H,35,41)(H,36,42)
InChIKey
GFIMEFLCLHOWRA-UHFFFAOYSA-N
Compound name
[2-[[3-(isocyanatomethyl)phenyl]carbamoyloxy]-3-[[4-(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]+ 615.18343 238.5
[M+Na]+ 637.16537 237.1
[M-H]- 613.16887 250.2
[M+NH4]+ 632.20997 238.5
[M+K]+ 653.13931 237.7
[M+H-H2O]+ 597.17341 223.8
[M+HCOO]- 659.17435 267.6
[M+CH3COO]- 673.19000 277.7
[M+Na-2H]- 635.15082 240.7
[M]+ 614.17560 245.1
[M]- 614.17670 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.