CID 462233

169305-69-5

Structural Information

Molecular Formula
C42H57N9O8S
SMILES
CC(C)[C@@H](C(=O)NCC1=C(C=C(C=C1)OC)O)NC(=O)[C@@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)CSC3=NN=NN3C)O)NCC4=CC=C(C=C4)OC
InChI
InChI=1S/C42H57N9O8S/c1-25(2)34(38(55)44-23-28-16-19-30(59-8)21-32(28)52)47-39(56)35(43-22-27-14-17-29(58-7)18-15-27)36(54)31(20-26-12-10-9-11-13-26)45-40(57)37(42(3,4)5)46-33(53)24-60-41-48-49-50-51(41)6/h9-19,21,25,31,34-37,43,52,54H,20,22-24H2,1-8H3,(H,44,55)(H,45,57)(H,46,53)(H,47,56)/t31-,34-,35+,36+,37+/m0/s1
InChIKey
FXCOLMDDHSTZIY-RCNBIBPKSA-N
Compound name
(2S)-N-[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-3,3-dimethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

847.4051 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.41238 279.9
[M+Na]+ 870.39432 286.1
[M-H]- 846.39782 280.8
[M+NH4]+ 865.43892 283.5
[M+K]+ 886.36826 274.1
[M+H-H2O]+ 830.40236 256.4
[M+HCOO]- 892.40330 283.7
[M+CH3COO]- 906.41895 311.8
[M+Na-2H]- 868.37977 301.2
[M]+ 847.40455 324.1
[M]- 847.40565 324.1
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.