CID 169502128

Methyl n-[(2s)-1-[[(2s,3s)-3-hydroxy-4-[(2-hydroxy-4-pyridin-2-ylphenyl)methyl-[[(2s)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

Structural Information

Molecular Formula
C38H52N6O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=C(C=C(C=C2)C3=CC=CC=N3)O)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C38H52N6O8/c1-37(2,3)31(41-35(49)51-7)33(47)40-28(20-24-14-10-9-11-15-24)30(46)23-44(43-34(48)32(38(4,5)6)42-36(50)52-8)22-26-18-17-25(21-29(26)45)27-16-12-13-19-39-27/h9-19,21,28,30-32,45-46H,20,22-23H2,1-8H3,(H,40,47)(H,41,49)(H,42,50)(H,43,48)/t28-,30-,31+,32+/m0/s1
InChIKey
SKHQVCNTXHZGQK-JSSJSZTNSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(2-hydroxy-4-pyridin-2-ylphenyl)methyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.38464 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.39192 256.7
[M+Na]+ 743.37386 262.3
[M+NH4]+ 738.41846 261.4
[M+K]+ 759.34780 256.1
[M-H]- 719.37736 255.5
[M+Na-2H]- 741.35931 276.3
[M]+ 720.38409 259.8
[M]- 720.38519 259.8
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.