CID 3011036

2-pyridylmethyl n-[(1s)-1-[[(1s,2s,3r,4s)-1-benzyl-4-(tert-butoxycarbonylamino)-2,3-dihydroxy-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C35H46N4O7
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)OC(C)(C)C)O)O)NC(=O)OCC3=CC=CC=N3
InChI
InChI=1S/C35H46N4O7/c1-23(2)29(39-33(43)45-22-26-18-12-13-19-36-26)32(42)37-27(20-24-14-8-6-9-15-24)30(40)31(41)28(21-25-16-10-7-11-17-25)38-34(44)46-35(3,4)5/h6-19,23,27-31,40-41H,20-22H2,1-5H3,(H,37,42)(H,38,44)(H,39,43)/t27-,28-,29-,30-,31+/m0/s1
InChIKey
DPPMKRONCJJBLZ-STVCLKQXSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.3367 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.34398 248.0
[M+Na]+ 657.32592 240.2
[M-H]- 633.32942 250.7
[M+NH4]+ 652.37052 243.2
[M+K]+ 673.29986 241.6
[M+H-H2O]+ 617.33396 236.6
[M+HCOO]- 679.33490 256.9
[M+CH3COO]- 693.35055 269.6
[M+Na-2H]- 655.31137 242.5
[M]+ 634.33615 247.7
[M]- 634.33725 247.7
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.