CID 462234

169305-70-8

Structural Information

Molecular Formula
C42H55N7O8S2
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=CS3)O)NCC4=CC=C(C=C4)OC
InChI
InChI=1S/C42H55N7O8S2/c1-25(2)34(38(53)44-22-28-15-18-30(57-7)20-32(28)50)48-39(54)35(43-21-27-13-16-29(56-6)17-14-27)36(52)31(19-26-11-9-8-10-12-26)46-40(55)37(42(3,4)5)47-33(51)23-58-41-49-45-24-59-41/h8-18,20,24-25,31,34-37,43,50,52H,19,21-23H2,1-7H3,(H,44,53)(H,46,55)(H,47,51)(H,48,54)/t31-,34-,35+,36+,37+/m0/s1
InChIKey
YBWPZLNOGAMBKC-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-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

849.35535 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.36263 281.6
[M+Na]+ 872.34457 290.4
[M-H]- 848.34807 286.5
[M+NH4]+ 867.38917 287.5
[M+K]+ 888.31851 280.0
[M+H-H2O]+ 832.35261 260.2
[M+HCOO]- 894.35355 287.7
[M+CH3COO]- 908.36920 307.8
[M+Na-2H]- 870.33002 307.9
[M]+ 849.35480 332.5
[M]- 849.35590 332.5
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.