CID 475587

162739-31-3

Structural Information

Molecular Formula
C35H47N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)OC)NC(=O)OC(C)(C)C)O)NC(=O)OCC3=CC=CC=N3
InChI
InChI=1S/C35H47N5O7/c1-24(2)31(38-33(43)46-23-27-14-10-11-19-36-27)32(42)37-29(20-25-12-8-7-9-13-25)30(41)22-40(39-34(44)47-35(3,4)5)21-26-15-17-28(45-6)18-16-26/h7-19,24,29-31,41H,20-23H2,1-6H3,(H,37,42)(H,38,43)(H,39,44)/t29-,30-,31-/m0/s1
InChIKey
MWPJNZMRCWVSLC-CHQNGUEUSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.34753 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.35481 253.4
[M+Na]+ 672.33675 246.6
[M-H]- 648.34025 258.9
[M+NH4]+ 667.38135 249.3
[M+K]+ 688.31069 248.9
[M+H-H2O]+ 632.34479 240.8
[M+HCOO]- 694.34573 267.0
[M+CH3COO]- 708.36138 279.2
[M+Na-2H]- 670.32220 249.7
[M]+ 649.34698 256.8
[M]- 649.34808 256.8
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.