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
3
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]+ 351.19145 183.7
[M+Na]+ 373.17339 188.3
[M+NH4]+ 368.21799 186.3
[M+K]+ 389.14733 187.7
[M-H]- 349.17689 181.8
[M+Na-2H]- 371.15884 183.6
[M]+ 350.18362 182.9
[M]- 350.18472 182.9
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.