CID 44243402

Ckd-516

Structural Information

Molecular Formula
C26H28N6O5S
SMILES
CC(C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC(=C(C=C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)N4C=NC=N4)N
InChI
InChI=1S/C26H28N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,27H2,1-5H3,(H,30,31,34)/t22-/m0/s1
InChIKey
UKKRUIXIDCWALA-QFIPXVFZSA-N
Compound name
(2S)-2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

52
Patents

536.1842 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.19148 224.0
[M+Na]+ 559.17342 234.1
[M+NH4]+ 554.21802 226.3
[M+K]+ 575.14736 232.9
[M-H]- 535.17692 228.0
[M+Na-2H]- 557.15887 230.2
[M]+ 536.18365 226.5
[M]- 536.18475 226.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe