CID 453420

1-5-b-neoendorphin (human), 1-(o-b-d-glucopyranosyl-l-tyrosine)-

Structural Information

Molecular Formula
C34H47N5O12
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N
InChI
InChI=1S/C34H47N5O12/c1-18(2)12-24(33(48)49)39-32(47)23(14-19-6-4-3-5-7-19)38-27(42)16-36-26(41)15-37-31(46)22(35)13-20-8-10-21(11-9-20)50-34-30(45)29(44)28(43)25(17-40)51-34/h3-11,18,22-25,28-30,34,40,43-45H,12-17,35H2,1-2H3,(H,36,41)(H,37,46)(H,38,42)(H,39,47)(H,48,49)/t22-,23-,24-,25+,28+,29-,30+,34+/m0/s1
InChIKey
VXRUUPYSOOPEDW-WKGWLEJISA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.32214 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.32942 264.0
[M+Na]+ 740.31136 263.6
[M-H]- 716.31486 265.5
[M+NH4]+ 735.35596 266.0
[M+K]+ 756.28530 260.9
[M+H-H2O]+ 700.31940 245.0
[M+HCOO]- 762.32034 266.9
[M+CH3COO]- 776.33599 270.0
[M+Na-2H]- 738.29681 298.1
[M]+ 717.32159 293.1
[M]- 717.32269 293.1
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.