CID 137202763

0cnn4a598m

Structural Information

Molecular Formula
C28H36N4O6
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CCCCN=C(C2=CC=C(C=C2)O)N)N[C@@H](CCC3=CC=CC=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C28H36N4O6/c29-25(20-12-14-21(33)15-13-20)30-17-5-4-9-22(26(34)32-18-6-10-24(32)28(37)38)31-23(27(35)36)16-11-19-7-2-1-3-8-19/h1-3,7-8,12-15,22-24,31,33H,4-6,9-11,16-18H2,(H2,29,30)(H,35,36)(H,37,38)/t22-,23-,24-/m0/s1
InChIKey
SMEHBWIZXUMIEN-HJOGWXRNSA-N
Compound name
(2S)-1-[(2S)-6-[[amino-(4-hydroxyphenyl)methylidene]amino]-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

0
Patents

524.2635 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.27078 223.6
[M+Na]+ 547.25272 219.3
[M-H]- 523.25622 226.9
[M+NH4]+ 542.29732 225.3
[M+K]+ 563.22666 217.1
[M+H-H2O]+ 507.26076 213.1
[M+HCOO]- 569.26170 236.5
[M+CH3COO]- 583.27735 249.8
[M+Na-2H]- 545.23817 215.8
[M]+ 524.26295 219.4
[M]- 524.26405 219.4
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.