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

literature stripe

Patent stripe

patents stripe