CID 481878

[1s-(1r*,2s*)],[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl)]-biscarbamic acid, 1,1-dimethylethyl 1,1-dimethyl-4-[[(phenylmethoxy)-carbonyl]amino]butyl ester

Structural Information

Molecular Formula
C40H56N4O8
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)CCCNC(=O)OCC3=CC=CC=C3)O)O
InChI
InChI=1S/C40H56N4O8/c1-39(2,3)51-37(48)43-32(24-29-16-9-6-10-17-29)34(45)26-41-27-35(46)33(25-30-18-11-7-12-19-30)44-38(49)52-40(4,5)22-15-23-42-36(47)50-28-31-20-13-8-14-21-31/h6-14,16-21,32-35,41,45-46H,15,22-28H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)/t32-,33-,34+,35+/m0/s1
InChIKey
DQDXLMYKNSRNLU-NUXXNWGHSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[2-methyl-5-(phenylmethoxycarbonylamino)pentan-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

720.4098 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.41708 267.2
[M+Na]+ 743.39902 256.8
[M-H]- 719.40252 269.8
[M+NH4]+ 738.44362 240.3
[M+K]+ 759.37296 258.7
[M+H-H2O]+ 703.40706 255.2
[M+HCOO]- 765.40800 277.0
[M+CH3COO]- 779.42365 286.0
[M+Na-2H]- 741.38447 263.9
[M]+ 720.40925 268.9
[M]- 720.41035 268.9
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.