CID 471604

(2s,5s)-bis(n-((6-methoxy-3-pyridinyl)methoxycarbonyl)valinyl)amino)-1,6-diphenyl-3(s)-hydroxyhexane

Structural Information

Molecular Formula
C44H56N6O9
SMILES
CC(C)[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CN=C(C=C3)OC)O)NC(=O)OCC4=CN=C(C=C4)OC
InChI
InChI=1S/C44H56N6O9/c1-28(2)39(49-43(54)58-26-32-17-19-37(56-5)45-24-32)41(52)47-34(21-30-13-9-7-10-14-30)23-36(51)35(22-31-15-11-8-12-16-31)48-42(53)40(29(3)4)50-44(55)59-27-33-18-20-38(57-6)46-25-33/h7-20,24-25,28-29,34-36,39-40,51H,21-23,26-27H2,1-6H3,(H,47,52)(H,48,53)(H,49,54)(H,50,55)/t34-,35+,36+,39+,40+/m1/s1
InChIKey
LZBXCTLIULMPKW-HMKFLJPXSA-N
Compound name
(6-methoxypyridin-3-yl)methyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-[[(2S)-2-[(6-methoxypyridin-3-yl)methoxycarbonylamino]-3-methylbutanoyl]amino]-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

812.4109 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.41818 275.9
[M+Na]+ 835.40012 280.1
[M-H]- 811.40362 278.7
[M+NH4]+ 830.44472 279.3
[M+K]+ 851.37406 266.9
[M+H-H2O]+ 795.40816 251.7
[M+HCOO]- 857.40910 279.9
[M+CH3COO]- 871.42475 306.0
[M+Na-2H]- 833.38557 303.3
[M]+ 812.41035 318.5
[M]- 812.41145 318.5
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.