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
2
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 256.2
[M+Na]+ 743.37386 261.1
[M-H]- 719.37736 259.2
[M+NH4]+ 738.41846 259.9
[M+K]+ 759.34780 249.7
[M+H-H2O]+ 703.38190 233.7
[M+HCOO]- 765.38284 261.0
[M+CH3COO]- 779.39849 293.6
[M+Na-2H]- 741.35931 287.0
[M]+ 720.38409 294.8
[M]- 720.38519 294.8
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.