CID 481870

[r-(r*,s*)]-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propandiyl]]biscarbamic acid, bis(1,1-dimethylpropyl) ester

Structural Information

Molecular Formula
C32H49N3O6
SMILES
CCC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)CC)O)O
InChI
InChI=1S/C32H49N3O6/c1-7-31(3,4)40-29(38)34-25(19-23-15-11-9-12-16-23)27(36)21-33-22-28(37)26(20-24-17-13-10-14-18-24)35-30(39)41-32(5,6)8-2/h9-18,25-28,33,36-37H,7-8,19-22H2,1-6H3,(H,34,38)(H,35,39)/t25-,26-,27+,28+/m0/s1
InChIKey
MLIKYDGNCFBWTP-YVHASNINSA-N
Compound name
2-methylbutan-2-yl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-(2-methylbutan-2-yloxycarbonylamino)-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.3621 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.36938 240.4
[M+Na]+ 594.35132 234.2
[M-H]- 570.35482 241.1
[M+NH4]+ 589.39592 240.5
[M+K]+ 610.32526 234.1
[M+H-H2O]+ 554.35936 230.6
[M+HCOO]- 616.36030 251.2
[M+CH3COO]- 630.37595 259.9
[M+Na-2H]- 592.33677 236.6
[M]+ 571.36155 241.8
[M]- 571.36265 241.8
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.