CID 482034

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

Structural Information

Molecular Formula
C34H51N3O6
SMILES
CC1(CCCCC1(C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CNC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O)O)C
InChI
InChI=1S/C34H51N3O6/c1-32(2,3)43-31(41)37-27(21-25-16-10-7-11-17-25)29(39)23-35-22-28(38)26(20-24-14-8-6-9-15-24)36-30(40)34(42)19-13-12-18-33(34,4)5/h6-11,14-17,26-29,35,38-39,42H,12-13,18-23H2,1-5H3,(H,36,40)(H,37,41)/t26-,27-,28+,29+,34?/m0/s1
InChIKey
LJFSVRDZBYUHKP-SVMMUGOESA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2,2-dimethylcyclohexanecarbonyl)amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.3778 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.38508 243.6
[M+Na]+ 620.36702 237.2
[M-H]- 596.37052 245.3
[M+NH4]+ 615.41162 245.5
[M+K]+ 636.34096 237.1
[M+H-H2O]+ 580.37506 235.4
[M+HCOO]- 642.37600 250.7
[M+CH3COO]- 656.39165 261.3
[M+Na-2H]- 618.35247 239.6
[M]+ 597.37725 239.4
[M]- 597.37835 239.4
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.