CID 5272374

Carbamic acid, [2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl](4-pyridinylmethyl)-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C22H25N5O3S
SMILES
CC(C)(C)OC(=O)N(CC1=CC=NC=C1)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C22H25N5O3S/c1-22(2,3)30-21(29)27(12-15-8-10-24-11-9-15)13-19(28)25-17-6-4-16(5-7-17)18-14-31-20(23)26-18/h4-11,14H,12-13H2,1-3H3,(H2,23,26)(H,25,28)
InChIKey
JRIWOAZVQHIQSP-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(pyridin-4-ylmethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.16782 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.17510 205.1
[M+Na]+ 462.15704 208.9
[M-H]- 438.16054 213.2
[M+NH4]+ 457.20164 213.0
[M+K]+ 478.13098 205.2
[M+H-H2O]+ 422.16508 194.8
[M+HCOO]- 484.16602 221.6
[M+CH3COO]- 498.18167 234.6
[M+Na-2H]- 460.14249 205.2
[M]+ 439.16727 208.2
[M]- 439.16837 208.2
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.