CID 453416

6-(tyrosylglycylglycylphenylalanylleucyl)-d-glucopyranose

Structural Information

Molecular Formula
C34H47N5O12
SMILES
CC(C)C[C@@H](C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C34H47N5O12/c1-19(2)12-25(34(50)51-18-27(43)31(47)30(46)26(42)17-40)39-33(49)24(14-20-6-4-3-5-7-20)38-29(45)16-36-28(44)15-37-32(48)23(35)13-21-8-10-22(41)11-9-21/h3-11,17,19,23-27,30-31,41-43,46-47H,12-16,18,35H2,1-2H3,(H,36,44)(H,37,48)(H,38,45)(H,39,49)/t23-,24-,25-,26-,27+,30+,31+/m0/s1
InChIKey
WDONICSJKNKDCQ-CWDJXBEVSA-N
Compound name
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.32214 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.32942 255.7
[M+Na]+ 740.31136 254.8
[M-H]- 716.31486 260.0
[M+NH4]+ 735.35596 258.3
[M+K]+ 756.28530 250.0
[M+H-H2O]+ 700.31940 233.7
[M+HCOO]- 762.32034 259.2
[M+CH3COO]- 776.33599 288.4
[M+Na-2H]- 738.29681 290.4
[M]+ 717.32159 290.8
[M]- 717.32269 290.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.