CID 3011775

(2s)-2,6-diamino-n-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)-3-pyridyl]phenyl]hexanamide

Structural Information

Molecular Formula
C25H27N7O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)NC(=O)NC3=NC=C(C=C3)C4=CC(=CC=C4)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C25H27N7O2S/c26-13-4-3-8-19(27)23(33)29-18-7-5-6-16(14-18)17-11-12-22(28-15-17)31-24(34)32-25-30-20-9-1-2-10-21(20)35-25/h1-2,5-7,9-12,14-15,19H,3-4,8,13,26-27H2,(H,29,33)(H2,28,30,31,32,34)/t19-/m0/s1
InChIKey
TWSPGUBATYACRD-IBGZPJMESA-N
Compound name
(2S)-2,6-diamino-N-[3-[6-(1,3-benzothiazol-2-ylcarbamoylamino)pyridin-3-yl]phenyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

489.1947 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.20198 207.5
[M+Na]+ 512.18392 210.7
[M-H]- 488.18742 214.6
[M+NH4]+ 507.22852 213.0
[M+K]+ 528.15786 204.4
[M+H-H2O]+ 472.19196 197.0
[M+HCOO]- 534.19290 225.6
[M+CH3COO]- 548.20855 213.8
[M+Na-2H]- 510.16937 210.4
[M]+ 489.19415 207.9
[M]- 489.19525 207.9
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

No patent data available for this compound.