CID 171042586

Urea-urethanecompound

Structural Information

Molecular Formula
C42H36N6O8S
SMILES
CC1=CC(=CC(=C1)NC(=O)OC2=CC=CC=C2)NC(=O)NC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)NC(=O)NC5=CC(=CC(=C5)C)NC(=O)OC6=CC=CC=C6
InChI
InChI=1S/C42H36N6O8S/c1-27-21-31(25-33(23-27)47-41(51)55-35-9-5-3-6-10-35)45-39(49)43-29-13-17-37(18-14-29)57(53,54)38-19-15-30(16-20-38)44-40(50)46-32-22-28(2)24-34(26-32)48-42(52)56-36-11-7-4-8-12-36/h3-26H,1-2H3,(H,47,51)(H,48,52)(H2,43,45,49)(H2,44,46,50)
InChIKey
LOVRRBZAGZSLOL-UHFFFAOYSA-N
Compound name
phenyl N-[3-methyl-5-[[4-[4-[[3-methyl-5-(phenoxycarbonylamino)phenyl]carbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.2315 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.23878 275.0
[M+Na]+ 807.22072 285.8
[M-H]- 783.22422 279.8
[M+NH4]+ 802.26532 281.3
[M+K]+ 823.19466 275.1
[M+H-H2O]+ 767.22876 253.4
[M+HCOO]- 829.22970 281.9
[M+CH3COO]- 843.24535 300.3
[M+Na-2H]- 805.20617 305.3
[M]+ 784.23095 321.8
[M]- 784.23205 321.8
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.