CID 6482238

Chembl370550

Structural Information

Molecular Formula
C43H58N6O7
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)/C=C/CCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
InChI
InChI=1S/C43H58N6O7/c1-4-17-33(39(52)42(55)44-28-36(51)48-38(43(56)49(2)3)32-23-13-9-14-24-32)45-40(53)34-27-30-20-16-19-29(26-30)18-10-6-5-7-15-25-35(50)47-37(41(54)46-34)31-21-11-8-12-22-31/h9-10,13-14,16,18-20,23-24,26,31,33-34,37-38H,4-8,11-12,15,17,21-22,25,27-28H2,1-3H3,(H,44,55)(H,45,53)(H,46,54)(H,47,50)(H,48,51)/b18-10+/t33?,34-,37-,38-/m0/s1
InChIKey
MLIBUDAAAPMPML-SBMFJFICSA-N
Compound name
(3S,6S,14E)-6-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.4367 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.44398 291.2
[M+Na]+ 793.42592 293.7
[M-H]- 769.42942 288.7
[M+NH4]+ 788.47052 291.4
[M+K]+ 809.39986 277.6
[M+H-H2O]+ 753.43396 258.9
[M+HCOO]- 815.43490 291.8
[M+CH3COO]- 829.45055 293.5
[M+Na-2H]- 791.41137 311.7
[M]+ 770.43615 320.4
[M]- 770.43725 320.4
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.