CID 130848

Ac-thr-trp(cho)-phe-n-mebzl

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 248.7
[M+Na]+ 648.27926 244.3
[M-H]- 624.28276 257.2
[M+NH4]+ 643.32386 248.4
[M+K]+ 664.25320 245.6
[M+H-H2O]+ 608.28730 237.5
[M+HCOO]- 670.28824 264.5
[M+CH3COO]- 684.30389 278.6
[M+Na-2H]- 646.26471 241.7
[M]+ 625.28949 251.2
[M]- 625.29059 251.2
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.