CID 170037

Carbamic acid, (4-methyl-3-((phenoxycarbonyl)amino)phenyl)-, 2-ethyl-2-(((((4-methyl-3-((phenoxycarbonyl)amino)phenyl)amino)carbonyl)oxy)methyl)-1,3-propanediyl ester

Structural Information

Molecular Formula
C51H50N6O12
SMILES
CCC(COC(=O)NC1=CC(=C(C=C1)C)NC(=O)OC2=CC=CC=C2)(COC(=O)NC3=CC(=C(C=C3)C)NC(=O)OC4=CC=CC=C4)COC(=O)NC5=CC(=C(C=C5)C)NC(=O)OC6=CC=CC=C6
InChI
InChI=1S/C51H50N6O12/c1-5-51(30-64-45(58)52-36-24-21-33(2)42(27-36)55-48(61)67-39-15-9-6-10-16-39,31-65-46(59)53-37-25-22-34(3)43(28-37)56-49(62)68-40-17-11-7-12-18-40)32-66-47(60)54-38-26-23-35(4)44(29-38)57-50(63)69-41-19-13-8-14-20-41/h6-29H,5,30-32H2,1-4H3,(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,57,63)
InChIKey
VXLGXABNMKFVOG-UHFFFAOYSA-N
Compound name
phenyl N-[5-[2,2-bis[[4-methyl-3-(phenoxycarbonylamino)phenyl]carbamoyloxymethyl]butoxycarbonylamino]-2-methylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

938.3487 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.35598 296.7
[M+Na]+ 961.33792 304.2
[M-H]- 937.34142 302.3
[M+NH4]+ 956.38252 301.7
[M+K]+ 977.31186 293.0
[M+H-H2O]+ 921.34596 273.1
[M+HCOO]- 983.34690 301.9
[M+CH3COO]- 997.36255 304.0
[M+Na-2H]- 959.32337 328.7
[M]+ 938.34815 338.1
[M]- 938.34925 338.1
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

patents stripe