CID 462227

Sdz 283010

Structural Information

Molecular Formula
C44H52N6O7S
SMILES
CC(C)[C@@H](C(=O)NC1=NC2=CC=CC=C2S1)NC(=O)[C@@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4)O)NCC5=CC=C(C=C5)OC
InChI
InChI=1S/C44H52N6O7S/c1-27(2)36(41(53)50-43-47-33-18-12-13-19-35(33)58-43)48-42(54)38(45-25-30-20-22-32(56-5)23-21-30)39(51)34(24-29-14-8-6-9-15-29)46-40(52)37(28(3)4)49-44(55)57-26-31-16-10-7-11-17-31/h6-23,27-28,34,36-39,45,51H,24-26H2,1-5H3,(H,46,52)(H,48,54)(H,49,55)(H,47,50,53)/t34-,36-,37-,38+,39+/m0/s1
InChIKey
CKXVCBLNZYVBOW-NRLRFCMXSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R)-5-[[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

808.3618 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.36908 277.2
[M+Na]+ 831.35102 285.2
[M-H]- 807.35452 283.9
[M+NH4]+ 826.39562 283.7
[M+K]+ 847.32496 277.2
[M+H-H2O]+ 791.35906 254.8
[M+HCOO]- 853.36000 284.0
[M+CH3COO]- 867.37565 305.0
[M+Na-2H]- 829.33647 305.7
[M]+ 808.36125 331.7
[M]- 808.36235 331.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.