CID 481907

(3s,3s')-[[(phenylmethyl)nitrilo]-bis(2-hydroxy-5-methyl-3,1-hexandiyl)]-biscarbamic acid, bis(1,1-dimethylethyl) ester

Structural Information

Molecular Formula
C31H55N3O6
SMILES
CC(C)C[C@@H](C(CN(CC1=CC=CC=C1)CC([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H55N3O6/c1-21(2)16-24(32-28(37)39-30(5,6)7)26(35)19-34(18-23-14-12-11-13-15-23)20-27(36)25(17-22(3)4)33-29(38)40-31(8,9)10/h11-15,21-22,24-27,35-36H,16-20H2,1-10H3,(H,32,37)(H,33,38)/t24-,25-,26?,27?/m0/s1
InChIKey
GWFRYHKANXBFLK-SJWXKMTISA-N
Compound name
tert-butyl N-[(3S)-1-[benzyl-[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]-2-hydroxy-5-methylhexan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.40906 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.41634 225.6
[M+Na]+ 588.39828 238.5
[M-H]- 564.40178 235.8
[M+NH4]+ 583.44288 238.3
[M+K]+ 604.37222 236.9
[M+H-H2O]+ 548.40632 225.3
[M+HCOO]- 610.40726 217.5
[M+CH3COO]- 624.42291 264.1
[M+Na-2H]- 586.38373 217.7
[M]+ 565.40851 222.5
[M]- 565.40961 222.5
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.