CID 481883

[1s-(1r*,2s*)]-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl)]biscarbamic acid, 1,1-dimethylethyl 1,1-dimethyl-2(phenymethoxy) ethyl ester

Structural Information

Molecular Formula
C37H51N3O7
SMILES
CC(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)COCC3=CC=CC=C3)O)O
InChI
InChI=1S/C37H51N3O7/c1-36(2,3)46-34(43)39-30(21-27-15-9-6-10-16-27)32(41)23-38-24-33(42)31(22-28-17-11-7-12-18-28)40-35(44)47-37(4,5)26-45-25-29-19-13-8-14-20-29/h6-20,30-33,38,41-42H,21-26H2,1-5H3,(H,39,43)(H,40,44)/t30-,31-,32+,33+/m0/s1
InChIKey
SKPQWZSOECVKNN-UYEZAFAQSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.3727 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.37998 254.2
[M+Na]+ 672.36192 246.2
[M-H]- 648.36542 257.4
[M+NH4]+ 667.40652 250.2
[M+K]+ 688.33586 246.5
[M+H-H2O]+ 632.36996 242.6
[M+HCOO]- 694.37090 264.5
[M+CH3COO]- 708.38655 271.5
[M+Na-2H]- 670.34737 251.6
[M]+ 649.37215 255.7
[M]- 649.37325 255.7
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.