CID 60957

Xemilofiban

Structural Information

Molecular Formula
C18H22N4O4
SMILES
CCOC(=O)C[C@@H](C#C)NC(=O)CCC(=O)NC1=CC=C(C=C1)C(=N)N
InChI
InChI=1S/C18H22N4O4/c1-3-13(11-17(25)26-4-2)21-15(23)9-10-16(24)22-14-7-5-12(6-8-14)18(19)20/h1,5-8,13H,4,9-11H2,2H3,(H3,19,20)(H,21,23)(H,22,24)/t13-/m1/s1
InChIKey
ZHCINJQZDFCSEL-CYBMUJFWSA-N
Compound name
ethyl (3S)-3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]pent-4-ynoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

42
References

1778
Patents

358.1641 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.17138 193.9
[M+Na]+ 381.15332 196.8
[M-H]- 357.15682 193.8
[M+NH4]+ 376.19792 202.5
[M+K]+ 397.12726 194.5
[M+H-H2O]+ 341.16136 179.1
[M+HCOO]- 403.16230 209.2
[M+CH3COO]- 417.17795 229.0
[M+Na-2H]- 379.13877 189.4
[M]+ 358.16355 186.2
[M]- 358.16465 186.2
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