CID 482010

[1s-[1r*,2s*(2s*,3r*)]]-[2-hydroxy-3-[[3-hydroxy-3-[[(tetrahydro-3-hydroxy-3-furanyl)carbonyl]amino]-4-phenylbutyl]amino]-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C30H43N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3(CCOC3)O)O)O
InChI
InChI=1S/C30H43N3O7/c1-29(2,3)40-28(37)33-24(17-22-12-8-5-9-13-22)26(35)19-31-18-25(34)23(16-21-10-6-4-7-11-21)32-27(36)30(38)14-15-39-20-30/h4-13,23-26,31,34-35,38H,14-20H2,1-3H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+,30?/m0/s1
InChIKey
KWELLWNEWIGKFY-ZLINNLDWSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(3-hydroxyoxolane-3-carbonyl)amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.3101 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.31738 232.6
[M+Na]+ 580.29932 226.3
[M-H]- 556.30282 236.2
[M+NH4]+ 575.34392 234.4
[M+K]+ 596.27326 227.5
[M+H-H2O]+ 540.30736 224.3
[M+HCOO]- 602.30830 242.6
[M+CH3COO]- 616.32395 251.1
[M+Na-2H]- 578.28477 229.4
[M]+ 557.30955 230.2
[M]- 557.31065 230.2
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.