CID 514213

Nh2-trp-glu-asp-trp-val-gly-cooh

Structural Information

Molecular Formula
C38H46N8O11
SMILES
CC(C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N
InChI
InChI=1S/C38H46N8O11/c1-19(2)33(38(57)42-18-32(51)52)46-37(56)28(14-21-17-41-26-10-6-4-8-23(21)26)44-36(55)29(15-31(49)50)45-35(54)27(11-12-30(47)48)43-34(53)24(39)13-20-16-40-25-9-5-3-7-22(20)25/h3-10,16-17,19,24,27-29,33,40-41H,11-15,18,39H2,1-2H3,(H,42,57)(H,43,53)(H,44,55)(H,45,54)(H,46,56)(H,47,48)(H,49,50)(H,51,52)/t24-,27-,28-,29-,33-/m0/s1
InChIKey
FQARQHHTYGTVMR-RJOWKWGBSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

790.3286 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.33588 265.2
[M+Na]+ 813.31782 265.1
[M-H]- 789.32132 269.6
[M+NH4]+ 808.36242 268.3
[M+K]+ 829.29176 266.1
[M+H-H2O]+ 773.32586 241.8
[M+HCOO]- 835.32680 268.6
[M+CH3COO]- 849.34245 271.3
[M+Na-2H]- 811.30327 289.4
[M]+ 790.32805 306.5
[M]- 790.32915 306.5
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.