CID 6482646

Chembl436127

Structural Information

Molecular Formula
C41H56N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)NC)NC(=O)[C@@H]2CC3=CC(=CC=C3)OCCCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
InChI
InChI=1S/C41H56N6O8/c1-3-15-31(37(50)41(54)43-26-34(49)47-35(39(52)42-2)28-17-8-6-9-18-28)44-38(51)32-25-27-16-14-21-30(24-27)55-23-13-5-4-12-22-33(48)46-36(40(53)45-32)29-19-10-7-11-20-29/h6,8-9,14,16-18,21,24,29,31-32,35-36H,3-5,7,10-13,15,19-20,22-23,25-26H2,1-2H3,(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,48)(H,47,49)/t31?,32-,35-,36-/m0/s1
InChIKey
CTANHBUSGKDYST-KPMNLTOXSA-N
Compound name
(11S,14S)-11-cyclohexyl-N-[1-[[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.41595 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.42323 289.3
[M+Na]+ 783.40517 289.9
[M-H]- 759.40867 285.0
[M+NH4]+ 778.44977 288.5
[M+K]+ 799.37911 276.9
[M+H-H2O]+ 743.41321 259.0
[M+HCOO]- 805.41415 289.0
[M+CH3COO]- 819.42980 289.7
[M+Na-2H]- 781.39062 309.5
[M]+ 760.41540 313.6
[M]- 760.41650 313.6
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.