CID 122096

126380-03-8

Structural Information

Molecular Formula
C37H53N5O9
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)NC(=O)[C@H](C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C37H53N5O9/c1-22(2)31(35(47)42-32(23(3)4)36(48)50-7)41-30(44)19-18-29(43)28(20-26-14-10-8-11-15-26)40-34(46)24(5)38-33(45)25(6)39-37(49)51-21-27-16-12-9-13-17-27/h8-17,22-25,28-29,31-32,43H,18-21H2,1-7H3,(H,38,45)(H,39,49)(H,40,46)(H,41,44)(H,42,47)/t24-,25-,28-,29-,31-,32-/m0/s1
InChIKey
QMXGQRYFXBJNBM-KTVGBRJCSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

711.38434 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.39162 262.8
[M+Na]+ 734.37356 260.4
[M-H]- 710.37706 259.8
[M+NH4]+ 729.41816 259.5
[M+K]+ 750.34750 255.4
[M+H-H2O]+ 694.38160 240.8
[M+HCOO]- 756.38254 222.3
[M+CH3COO]- 770.39819 293.7
[M+Na-2H]- 732.35901 298.3
[M]+ 711.38379 306.0
[M]- 711.38489 306.0
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

patents stripe