CID 53374467

Upacicalcet

Structural Information

Molecular Formula
C11H14ClN3O6S
SMILES
CC1=C(C=C(C=C1Cl)S(=O)(=O)O)NC(=O)NC[C@@H](C(=O)O)N
InChI
InChI=1S/C11H14ClN3O6S/c1-5-7(12)2-6(22(19,20)21)3-9(5)15-11(18)14-4-8(13)10(16)17/h2-3,8H,4,13H2,1H3,(H,16,17)(H2,14,15,18)(H,19,20,21)/t8-/m0/s1
InChIKey
LHEYGVSDVBEYQF-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-[(3-chloro-2-methyl-5-sulfophenyl)carbamoylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

62
Patents

351.02917 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03645 171.2
[M+Na]+ 374.01839 176.7
[M-H]- 350.02189 172.0
[M+NH4]+ 369.06299 182.7
[M+K]+ 389.99233 172.8
[M+H-H2O]+ 334.02643 165.9
[M+HCOO]- 396.02737 181.9
[M+CH3COO]- 410.04302 210.5
[M+Na-2H]- 372.00384 171.0
[M]+ 351.02862 173.2
[M]- 351.02972 173.2
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