CID 482035

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

Structural Information

Molecular Formula
C33H51N3O6
SMILES
CCC(C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)(C(C)(C)C)O
InChI
InChI=1S/C33H51N3O6/c1-8-33(41,31(2,3)4)29(39)35-25(19-23-15-11-9-12-16-23)27(37)21-34-22-28(38)26(20-24-17-13-10-14-18-24)36-30(40)42-32(5,6)7/h9-18,25-28,34,37-38,41H,8,19-22H2,1-7H3,(H,35,39)(H,36,40)/t25-,26-,27+,28+,33?/m0/s1
InChIKey
VPAVKWAKVXOGEN-QNGTYQQOSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[(2-ethyl-2-hydroxy-3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.3778 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.38508 240.2
[M+Na]+ 608.36702 233.7
[M-H]- 584.37052 239.8
[M+NH4]+ 603.41162 216.0
[M+K]+ 624.34096 233.9
[M+H-H2O]+ 568.37506 231.6
[M+HCOO]- 630.37600 247.8
[M+CH3COO]- 644.39165 260.6
[M+Na-2H]- 606.35247 237.5
[M]+ 585.37725 239.7
[M]- 585.37835 239.7
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.