CID 134813471

1254743-03-7

Structural Information

Molecular Formula
C38H39N5O4
SMILES
CCCCN(CCCC)C(=O)N(C1=CC=C(C=C1)CC2=CC=C(C=C2)N=C=O)C(=O)NC3=CC=C(C=C3)CC4=CC=C(C=C4)N=C=O
InChI
InChI=1S/C38H39N5O4/c1-3-5-23-42(24-6-4-2)38(47)43(36-21-13-32(14-22-36)26-30-9-17-34(18-10-30)40-28-45)37(46)41-35-19-11-31(12-20-35)25-29-7-15-33(16-8-29)39-27-44/h7-22H,3-6,23-26H2,1-2H3,(H,41,46)
InChIKey
ODVDJFCROSQWPG-UHFFFAOYSA-N
Compound name
1,1-dibutyl-3-[4-[(4-isocyanatophenyl)methyl]phenyl]-3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.30023 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.30751 259.0
[M+Na]+ 652.28945 269.5
[M+NH4]+ 647.33405 261.9
[M+K]+ 668.26339 259.9
[M-H]- 628.29295 268.7
[M+Na-2H]- 650.27490 268.5
[M]+ 629.29968 262.8
[M]- 629.30078 262.8
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.