CID 6481904

Carbamic acid, [(1s,2s,4r,7s)-2-hydroxy-7-(1-methylethyl)-5,8-dioxo-1,4-bis(phenylmethyl)-12,15,18-trioxa-6,9-diazanonadec-1-yl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C36H55N3O8
SMILES
CC(C)[C@@H](C(=O)NCCOCCOCCOC)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C36H55N3O8/c1-26(2)32(34(42)37-17-18-45-21-22-46-20-19-44-6)39-33(41)29(23-27-13-9-7-10-14-27)25-31(40)30(24-28-15-11-8-12-16-28)38-35(43)47-36(3,4)5/h7-16,26,29-32,40H,17-25H2,1-6H3,(H,37,42)(H,38,43)(H,39,41)/t29-,30+,31+,32+/m1/s1
InChIKey
WDZKKWFUAQJYRG-ZLESDFJESA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.3989 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.40618 236.7
[M+Na]+ 680.38812 250.7
[M-H]- 656.39162 244.3
[M+NH4]+ 675.43272 248.4
[M+K]+ 696.36206 255.9
[M+H-H2O]+ 640.39616 251.3
[M+HCOO]- 702.39710 234.3
[M+CH3COO]- 716.41275 276.9
[M+Na-2H]- 678.37357 254.4
[M]+ 657.39835 232.6
[M]- 657.39945 232.6
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.