CID 5272508

Carbamic acid, [4-[4-[[[(cyclohexylcarbonyl)[(1r)-1-phenylethyl]amino]acetyl]amino]phenyl]-2-thiazolyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C31H38N4O4S
SMILES
C[C@H](C1=CC=CC=C1)N(CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)NC(=O)OC(C)(C)C)C(=O)C4CCCCC4
InChI
InChI=1S/C31H38N4O4S/c1-21(22-11-7-5-8-12-22)35(28(37)24-13-9-6-10-14-24)19-27(36)32-25-17-15-23(16-18-25)26-20-40-29(33-26)34-30(38)39-31(2,3)4/h5,7-8,11-12,15-18,20-21,24H,6,9-10,13-14,19H2,1-4H3,(H,32,36)(H,33,34,38)/t21-/m1/s1
InChIKey
WUJJFENQLLWCIR-OAQYLSRUSA-N
Compound name
tert-butyl N-[4-[4-[[2-[cyclohexanecarbonyl-[(1R)-1-phenylethyl]amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.26135 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.26863 233.9
[M+Na]+ 585.25057 231.0
[M-H]- 561.25407 244.2
[M+NH4]+ 580.29517 237.0
[M+K]+ 601.22451 228.5
[M+H-H2O]+ 545.25861 223.2
[M+HCOO]- 607.25955 244.7
[M+CH3COO]- 621.27520 258.1
[M+Na-2H]- 583.23602 229.7
[M]+ 562.26080 233.4
[M]- 562.26190 233.4
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.