CID 130848

126088-92-4

Structural Information

Molecular Formula
C35H39N5O6
SMILES
C[C@H]([C@@H](C(=O)N(C(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C=O)N)C(=O)[C@H](CC3=CC=CC=C3)N(C)CC4=CC=CC=C4)NC(=O)C)O
InChI
InChI=1S/C35H39N5O6/c1-23(42)32(37-24(2)43)35(46)40(33(44)29(36)19-27-21-39(22-41)30-17-11-10-16-28(27)30)34(45)31(18-25-12-6-4-7-13-25)38(3)20-26-14-8-5-9-15-26/h4-17,21-23,29,31-32,42H,18-20,36H2,1-3H3,(H,37,43)/t23-,29-,31+,32+/m1/s1
InChIKey
GUMFSDXELXANKA-KGLGFYCJSA-N
Compound name
(2S,3R)-2-acetamido-N-[(2R)-2-amino-3-(1-formylindol-3-yl)propanoyl]-N-[(2S)-2-[benzyl(methyl)amino]-3-phenylpropanoyl]-3-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

625.29004 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.29732 242.7
[M+Na]+ 648.27926 246.9
[M+NH4]+ 643.32386 243.0
[M+K]+ 664.25320 247.6
[M-H]- 624.28276 245.7
[M+Na-2H]- 646.26471 246.1
[M]+ 625.28949 243.2
[M]- 625.29059 243.2
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.