CID 18427334

S2 (ir5885-acid)

Structural Information

Molecular Formula
C18H25ClN2O5
SMILES
CC(C)C(C(=O)NC(CC(=O)O)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C
InChI
InChI=1S/C18H25ClN2O5/c1-10(2)16(21-18(25)26-11(3)4)17(24)20-14(9-15(22)23)12-5-7-13(19)8-6-12/h5-8,10-11,14,16H,9H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)
InChIKey
QRSGZUTWBYAKHI-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

120
Patents

384.1452 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.152476 189.6
[M+Na]+ 407.134418 191.6
[M-H]- 383.137924 191.1
[M+NH4]+ 402.179023 200.3
[M+K]+ 423.108358 190.1
[M+H-H2O]+ 367.142460 183.4
[M+HCOO]- 429.143401 202.3
[M+CH3COO]- 443.159051 223.1
[M+Na-2H]- 405.119866 184.2
[M]+ 384.14465142 192.7
[M]- 384.14574858 192.7
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