CID 3011040

L-threo-pentitol, 1,2,4,5-tetradeoxy-2-[[(2s)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methyl-1-oxobutyl]amino]-4-[[(2s)-3-methyl-1-oxo-2-[[(phenylmethoxy)carbonyl]amino]butyl]amino]-1,5-diphenyl-, (3xi)-

Structural Information

Molecular Formula
C40H54N4O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C40H54N4O7/c1-26(2)33(43-38(48)50-25-30-21-15-10-16-22-30)36(46)41-31(23-28-17-11-8-12-18-28)35(45)32(24-29-19-13-9-14-20-29)42-37(47)34(27(3)4)44-39(49)51-40(5,6)7/h8-22,26-27,31-35,45H,23-25H2,1-7H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t31-,32-,33-,34-,35?/m0/s1
InChIKey
YSWMOEBVEDABKL-TUJDOMBOSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.39923 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.40651 267.2
[M+Na]+ 725.38845 256.8
[M-H]- 701.39195 271.3
[M+NH4]+ 720.43305 261.2
[M+K]+ 741.36239 260.0
[M+H-H2O]+ 685.39649 256.0
[M+HCOO]- 747.39743 276.4
[M+CH3COO]- 761.41308 288.0
[M+Na-2H]- 723.37390 258.0
[M]+ 702.39868 267.3
[M]- 702.39978 267.3
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.