CID 6482647

Chembl364657

Structural Information

Molecular Formula
C42H58N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@@H]2CC3=CC(=CC=C3)OCCCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
InChI
InChI=1S/C42H58N6O8/c1-4-16-32(38(51)41(54)43-27-35(50)47-37(42(55)48(2)3)30-20-11-8-12-21-30)44-39(52)33-26-28-17-15-22-31(25-28)56-24-14-6-5-13-23-34(49)46-36(40(53)45-33)29-18-9-7-10-19-29/h8,11-12,15,17,20-22,25,29,32-33,36-37H,4-7,9-10,13-14,16,18-19,23-24,26-27H2,1-3H3,(H,43,54)(H,44,52)(H,45,53)(H,46,49)(H,47,50)/t32?,33-,36-,37-/m0/s1
InChIKey
DMCWXUVMVDDSKC-VBFOVWDISA-N
Compound name
(11S,14S)-11-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-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

774.43164 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.43892 294.8
[M+Na]+ 797.42086 295.4
[M-H]- 773.42436 291.5
[M+NH4]+ 792.46546 294.3
[M+K]+ 813.39480 281.4
[M+H-H2O]+ 757.42890 264.3
[M+HCOO]- 819.42984 294.6
[M+CH3COO]- 833.44549 294.6
[M+Na-2H]- 795.40631 315.6
[M]+ 774.43109 321.4
[M]- 774.43219 321.4
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.