CID 482013

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

Structural Information

Molecular Formula
C32H49N3O7
SMILES
C[C@](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)CO)O)O)(C(C)(C)C)O
InChI
InChI=1S/C32H49N3O7/c1-30(2,3)32(6,41)28(39)34-24(17-22-13-9-7-10-14-22)26(37)19-33-20-27(38)25(18-23-15-11-8-12-16-23)35-29(40)42-31(4,5)21-36/h7-16,24-27,33,36-38,41H,17-21H2,1-6H3,(H,34,39)(H,35,40)/t24-,25-,26+,27+,32-/m0/s1
InChIKey
RZKKJAIQQARRPX-UXCFUVIDSA-N
Compound name
(1-hydroxy-2-methylpropan-2-yl) N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2R)-2-hydroxy-2,3,3-trimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.35706 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.36434 236.9
[M+Na]+ 610.34628 229.9
[M-H]- 586.34978 235.3
[M+NH4]+ 605.39088 210.5
[M+K]+ 626.32022 230.7
[M+H-H2O]+ 570.35432 228.4
[M+HCOO]- 632.35526 206.8
[M+CH3COO]- 646.37091 258.7
[M+Na-2H]- 608.33173 234.8
[M]+ 587.35651 235.7
[M]- 587.35761 235.7
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.