CID 9961205

Atecegatran metoxil

Structural Information

Molecular Formula
C22H23ClF2N4O5
SMILES
CO/N=C(/C1=CC=C(C=C1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3=CC(=CC(=C3)Cl)OC(F)F)O)\N
InChI
InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)/t17-,18+/m0/s1
InChIKey
XSNMGLZVFNDDPW-ZWKOTPCHSA-N
Compound name
(2S)-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]azetidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

32
Patents

496.1325 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.13978 217.8
[M+Na]+ 519.12172 219.6
[M+NH4]+ 514.16632 215.6
[M+K]+ 535.09566 218.0
[M-H]- 495.12522 214.9
[M+Na-2H]- 517.10717 216.9
[M]+ 496.13195 215.6
[M]- 496.13305 215.6
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