CID 503069

(2s)-n-[(1s,2r)-3-[2-(1-adamantylcarbamoyl)phenyl]sulfanyl-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C41H45N5O5S
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)C4=CC=CC=C4SC[C@@H]([C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)N)NC(=O)C6=NC7=CC=CC=C7C=C6)O
InChI
InChI=1S/C41H45N5O5S/c42-37(48)20-34(45-39(50)32-15-14-29-10-4-6-12-31(29)43-32)40(51)44-33(19-25-8-2-1-3-9-25)35(47)24-52-36-13-7-5-11-30(36)38(49)46-41-21-26-16-27(22-41)18-28(17-26)23-41/h1-15,26-28,33-35,47H,16-24H2,(H2,42,48)(H,44,51)(H,45,50)(H,46,49)/t26?,27?,28?,33-,34-,35-,41?/m0/s1
InChIKey
ZQGGPHMQQGBOGE-ZNJMLVHZSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(1-adamantylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.31415 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.32143 226.7
[M+Na]+ 742.30337 214.5
[M-H]- 718.30687 222.0
[M+NH4]+ 737.34797 225.9
[M+K]+ 758.27731 215.3
[M+H-H2O]+ 702.31141 216.0
[M+HCOO]- 764.31235 218.4
[M+CH3COO]- 778.32800 222.9
[M+Na-2H]- 740.28882 235.1
[M]+ 719.31360 225.8
[M]- 719.31470 225.8
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.