CID 453418

117833-68-8

Structural Information

Molecular Formula
C42H55N5O16
SMILES
CC(C)C[C@@H](C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)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/C42H55N5O16/c1-22(2)16-32(41(57)58-21-33-36(59-23(3)48)37(60-24(4)49)38(61-25(5)50)42(63-33)62-26(6)51)47-40(56)31(18-27-10-8-7-9-11-27)46-35(54)20-44-34(53)19-45-39(55)30(43)17-28-12-14-29(52)15-13-28/h7-15,22,30-33,36-38,42,52H,16-21,43H2,1-6H3,(H,44,53)(H,45,55)(H,46,54)(H,47,56)/t30-,31-,32-,33+,36+,37-,38+,42+/m0/s1
InChIKey
JGOLGLYLAUVDFK-BNEQXWMJSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-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

885.3644 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.37168 295.1
[M+Na]+ 908.35362 292.3
[M-H]- 884.35712 300.8
[M+NH4]+ 903.39822 297.1
[M+K]+ 924.32756 285.5
[M+H-H2O]+ 868.36166 274.7
[M+HCOO]- 930.36260 297.3
[M+CH3COO]- 944.37825 299.6
[M+Na-2H]- 906.33907 330.7
[M]+ 885.36385 326.9
[M]- 885.36495 326.9
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.