CID 453417

117833-71-3

Structural Information

Molecular Formula
C41H53N5O12
SMILES
CC(C)C[C@@H](C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2=CC=CC=C2)O)O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C41H53N5O12/c1-24(2)17-31(40(55)56-23-32-35(50)36(51)37(52)41(58-32)57-22-27-11-7-4-8-12-27)46-39(54)30(19-25-9-5-3-6-10-25)45-34(49)21-43-33(48)20-44-38(53)29(42)18-26-13-15-28(47)16-14-26/h3-16,24,29-32,35-37,41,47,50-52H,17-23,42H2,1-2H3,(H,43,48)(H,44,53)(H,45,49)(H,46,54)/t29-,30-,31-,32+,35+,36-,37+,41+/m0/s1
InChIKey
ODBVLKRQCUWPLB-WGQNIUCJSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl (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

807.3691 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.37638 282.7
[M+Na]+ 830.35832 283.8
[M-H]- 806.36182 285.5
[M+NH4]+ 825.40292 285.4
[M+K]+ 846.33226 279.2
[M+H-H2O]+ 790.36636 262.1
[M+HCOO]- 852.36730 285.9
[M+CH3COO]- 866.38295 288.5
[M+Na-2H]- 828.34377 316.8
[M]+ 807.36855 316.2
[M]- 807.36965 316.2
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.