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]+ 385.15248 189.6
[M+Na]+ 407.13442 191.6
[M-H]- 383.13792 191.1
[M+NH4]+ 402.17902 200.3
[M+K]+ 423.10836 190.1
[M+H-H2O]+ 367.14246 183.4
[M+HCOO]- 429.14340 202.3
[M+CH3COO]- 443.15905 223.1
[M+Na-2H]- 405.11987 184.2
[M]+ 384.14465 192.7
[M]- 384.14575 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.