CID 461295

Chembl323763

Structural Information

Molecular Formula
C38H54N8O7S
SMILES
CC(C)[C@H]1C(=O)NCCOCCOC2=CC=C(CN[C@@H](C(=O)N1)[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)CSC4=NN=CN4C)O)C=C2
InChI
InChI=1S/C38H54N8O7S/c1-24(2)30-34(49)39-16-17-52-18-19-53-27-14-12-26(13-15-27)21-40-31(35(50)44-30)32(48)28(20-25-10-8-7-9-11-25)42-36(51)33(38(3,4)5)43-29(47)22-54-37-45-41-23-46(37)6/h7-15,23-24,28,30-33,40,48H,16-22H2,1-6H3,(H,39,49)(H,42,51)(H,43,47)(H,44,50)/t28-,30-,31+,32+,33+/m0/s1
InChIKey
FSQSJCNROUMWQT-BCJPODAPSA-N
Compound name
(2S)-N-[(1R,2S)-1-[(10S,13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]-3,3-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

766.3836 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.39088 252.2
[M+Na]+ 789.37282 256.1
[M-H]- 765.37632 243.0
[M+NH4]+ 784.41742 251.2
[M+K]+ 805.34676 240.4
[M+H-H2O]+ 749.38086 229.0
[M+HCOO]- 811.38180 252.5
[M+CH3COO]- 825.39745 255.5
[M+Na-2H]- 787.35827 250.5
[M]+ 766.38305 274.1
[M]- 766.38415 274.1
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.