CID 3011037

4-[[(1s,2r,3s,4s)-1-benzyl-2,3-dihydroxy-4-[[(2s)-3-methyl-2-(2-pyridylmethoxycarbonylamino)butanoyl]amino]-5-phenyl-pentyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C34H42N4O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)CCC(=O)O)O)O)NC(=O)OCC3=CC=CC=N3
InChI
InChI=1S/C34H42N4O8/c1-22(2)30(38-34(45)46-21-25-15-9-10-18-35-25)33(44)37-27(20-24-13-7-4-8-14-24)32(43)31(42)26(19-23-11-5-3-6-12-23)36-28(39)16-17-29(40)41/h3-15,18,22,26-27,30-32,42-43H,16-17,19-21H2,1-2H3,(H,36,39)(H,37,44)(H,38,45)(H,40,41)/t26-,27-,30-,31+,32-/m0/s1
InChIKey
ADOWQSWKMXKLBU-BDUBWWSYSA-N
Compound name
4-[[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.3003 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.30758 245.4
[M+Na]+ 657.28952 236.7
[M-H]- 633.29302 246.6
[M+NH4]+ 652.33412 239.3
[M+K]+ 673.26346 238.0
[M+H-H2O]+ 617.29756 233.6
[M+HCOO]- 679.29850 254.0
[M+CH3COO]- 693.31415 268.5
[M+Na-2H]- 655.27497 237.7
[M]+ 634.29975 243.7
[M]- 634.30085 243.7
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.