CID 453421

6-deoxy-6-(tyrosylglycylglycylphenylalanylleucylamino)-d-glucopyranose

Structural Information

Molecular Formula
C34H48N6O11
SMILES
CC(C)C[C@@H](C(=O)NC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C34H48N6O11/c1-18(2)12-23(32(48)37-15-25-28(44)29(45)30(46)34(50)51-25)40-33(49)24(14-19-6-4-3-5-7-19)39-27(43)17-36-26(42)16-38-31(47)22(35)13-20-8-10-21(41)11-9-20/h3-11,18,22-25,28-30,34,41,44-46,50H,12-17,35H2,1-2H3,(H,36,42)(H,37,48)(H,38,47)(H,39,43)(H,40,49)/t22-,23-,24-,25+,28+,29-,30+,34?/m0/s1
InChIKey
RXDMDJONCYNGLE-GHKFKJOGSA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.33813 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.34541 265.0
[M+Na]+ 739.32735 264.4
[M-H]- 715.33085 266.3
[M+NH4]+ 734.37195 267.1
[M+K]+ 755.30129 263.1
[M+H-H2O]+ 699.33539 245.8
[M+HCOO]- 761.33633 267.8
[M+CH3COO]- 775.35198 270.8
[M+Na-2H]- 737.31280 300.9
[M]+ 716.33758 295.6
[M]- 716.33868 295.6
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.