CID 3005534

Schembl29415214

Structural Information

Molecular Formula
C44H44N4O6S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C4=CC=CS4)NC(=O)C5=CC(=O)C6=CC=CC=C6N5)O
InChI
InChI=1S/C44H44N4O6S/c1-28-13-11-14-29(2)42(28)54-27-40(51)45-32(23-30-15-5-3-6-16-30)25-38(50)35(24-31-17-7-4-8-18-31)47-44(53)41(39-21-12-22-55-39)48-43(52)36-26-37(49)33-19-9-10-20-34(33)46-36/h3-22,26,32,35,38,41,50H,23-25,27H2,1-2H3,(H,45,51)(H,46,49)(H,47,53)(H,48,52)/t32-,35-,38+,41-/m0/s1
InChIKey
CCQHHQBKRMROAG-WDVGMTQASA-N
Compound name
N-[(1R)-2-[[(2S,3R,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-4-oxo-1H-quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

756.29816 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.30544 266.9
[M+Na]+ 779.28738 261.6
[M-H]- 755.29088 276.7
[M+NH4]+ 774.33198 259.8
[M+K]+ 795.26132 258.4
[M+H-H2O]+ 739.29542 255.1
[M+HCOO]- 801.29636 274.7
[M+CH3COO]- 815.31201 288.4
[M+Na-2H]- 777.27283 263.2
[M]+ 756.29761 268.7
[M]- 756.29871 268.7
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.