CID 482036

(2-hydroxy-1,1-dimethyl-ethyl) n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[(2r,3s)-2-hydroxy-3-[(1-hydroxy-2,2-dimethyl-cyclopentanecarbonyl)amino]-4-phenyl-butyl]amino]propyl]carbamate

Structural Information

Molecular Formula
C33H49N3O7
SMILES
CC1(CCCC1(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)CO)O)O)O)C
InChI
InChI=1S/C33H49N3O7/c1-31(2)16-11-17-33(31,42)29(40)35-25(18-23-12-7-5-8-13-23)27(38)20-34-21-28(39)26(19-24-14-9-6-10-15-24)36-30(41)43-32(3,4)22-37/h5-10,12-15,25-28,34,37-39,42H,11,16-22H2,1-4H3,(H,35,40)(H,36,41)/t25-,26-,27+,28+,33?/m0/s1
InChIKey
LHQQDKKEVKZUTA-QNGTYQQOSA-N
Compound name
(1-hydroxy-2-methylpropan-2-yl) N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2,2-dimethylcyclopentanecarbonyl)amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.35706 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.36434 241.3
[M+Na]+ 622.34628 235.0
[M-H]- 598.34978 242.7
[M+NH4]+ 617.39088 244.2
[M+K]+ 638.32022 235.1
[M+H-H2O]+ 582.35432 234.4
[M+HCOO]- 644.35526 249.6
[M+CH3COO]- 658.37091 258.5
[M+Na-2H]- 620.33173 237.0
[M]+ 599.35651 238.6
[M]- 599.35761 238.6
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.