CID 5272507

Carbamic acid, [4-[4-[[[[[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl](phenylmethyl)amino]acetyl]amino]phenyl]-2-thiazolyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C31H34N6O4S2
SMILES
CC1=CC(=NC(=N1)SCC(=O)N(CC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)C4=CSC(=N4)NC(=O)OC(C)(C)C)C
InChI
InChI=1S/C31H34N6O4S2/c1-20-15-21(2)33-28(32-20)43-19-27(39)37(16-22-9-7-6-8-10-22)17-26(38)34-24-13-11-23(12-14-24)25-18-42-29(35-25)36-30(40)41-31(3,4)5/h6-15,18H,16-17,19H2,1-5H3,(H,34,38)(H,35,36,40)
InChIKey
XFUCNTLPAQYVTI-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-[4-[[2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.2083 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.21558 244.5
[M+Na]+ 641.19752 246.5
[M-H]- 617.20102 253.7
[M+NH4]+ 636.24212 244.1
[M+K]+ 657.17146 240.8
[M+H-H2O]+ 601.20556 233.6
[M+HCOO]- 663.20650 252.8
[M+CH3COO]- 677.22215 266.2
[M+Na-2H]- 639.18297 243.4
[M]+ 618.20775 250.8
[M]- 618.20885 250.8
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.