CID 135390719

Bexotegrast

Structural Information

Molecular Formula
C27H36N6O3
SMILES
COCCN(CCCCC1=NC2=C(CCCN2)C=C1)CC[C@@H](C(=O)O)NC3=NC=NC4=CC=CC=C43
InChI
InChI=1S/C27H36N6O3/c1-36-18-17-33(15-5-4-8-21-12-11-20-7-6-14-28-25(20)31-21)16-13-24(27(34)35)32-26-22-9-2-3-10-23(22)29-19-30-26/h2-3,9-12,19,24H,4-8,13-18H2,1H3,(H,28,31)(H,34,35)(H,29,30,32)/t24-/m0/s1
InChIKey
CWOFQJBATWQSHL-DEOSSOPVSA-N
Compound name
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

368
Patents

492.28488 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.29216 220.5
[M+Na]+ 515.27410 229.8
[M+NH4]+ 510.31870 224.0
[M+K]+ 531.24804 223.3
[M-H]- 491.27760 222.5
[M+Na-2H]- 513.25955 224.0
[M]+ 492.28433 221.9
[M]- 492.28543 221.9
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

patents stripe