CID 514214

Nh2-trp-val-gly-trp-ile-cooh

Structural Information

Molecular Formula
C35H45N7O6
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N
InChI
InChI=1S/C35H45N7O6/c1-5-20(4)31(35(47)48)42-33(45)28(15-22-17-38-27-13-9-7-11-24(22)27)40-29(43)18-39-34(46)30(19(2)3)41-32(44)25(36)14-21-16-37-26-12-8-6-10-23(21)26/h6-13,16-17,19-20,25,28,30-31,37-38H,5,14-15,18,36H2,1-4H3,(H,39,46)(H,40,43)(H,41,44)(H,42,45)(H,47,48)/t20-,25-,28-,30-,31-/m0/s1
InChIKey
AWHZWUSQGLWBFJ-FZZBGXOTSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.34314 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.35042 246.9
[M+Na]+ 682.33236 251.1
[M-H]- 658.33586 250.0
[M+NH4]+ 677.37696 251.3
[M+K]+ 698.30630 250.3
[M+H-H2O]+ 642.34040 225.3
[M+HCOO]- 704.34134 252.1
[M+CH3COO]- 718.35699 281.0
[M+Na-2H]- 680.31781 268.6
[M]+ 659.34259 290.6
[M]- 659.34369 290.6
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.