CID 139594704

Szx 0722-carboxylic acid

Structural Information

Molecular Formula
C18H26N2O5
SMILES
CC(C)[C@H](C(=O)NC(C)C1=CC=C(C=C1)C(=O)O)NC(=O)OC(C)C
InChI
InChI=1S/C18H26N2O5/c1-10(2)15(20-18(24)25-11(3)4)16(21)19-12(5)13-6-8-14(9-7-13)17(22)23/h6-12,15H,1-5H3,(H,19,21)(H,20,24)(H,22,23)/t12?,15-/m1/s1
InChIKey
DGBSBKMLTJRLDQ-WPZCJLIBSA-N
Compound name
4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

350.18417 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.191446 185.4
[M+Na]+ 373.173388 186.6
[M-H]- 349.176894 186.7
[M+NH4]+ 368.217993 196.5
[M+K]+ 389.147328 187.0
[M+H-H2O]+ 333.181430 177.9
[M+HCOO]- 395.182371 202.3
[M+CH3COO]- 409.198021 219.6
[M+Na-2H]- 371.158836 180.1
[M]+ 350.18362142 186.0
[M]- 350.18471858 186.0
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

No patent data available for this compound.