CID 6482241

Chembl435937

Structural Information

Molecular Formula
C43H60N6O7
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)CCCCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
InChI
InChI=1S/C43H60N6O7/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/h9,13-14,16,19-20,23-24,26,31,33-34,37-38H,4-8,10-12,15,17-18,21-22,25,27-28H2,1-3H3,(H,44,55)(H,45,53)(H,46,54)(H,47,50)(H,48,51)/t33?,34-,37-,38-/m0/s1
InChIKey
SVXTYUSNXFFBOB-HDRUWMPFSA-N
Compound name
(3S,6S)-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(19),16(20),17-triene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

772.45233 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.45961 292.6
[M+Na]+ 795.44155 294.5
[M-H]- 771.44505 289.7
[M+NH4]+ 790.48615 292.5
[M+K]+ 811.41549 279.0
[M+H-H2O]+ 755.44959 260.3
[M+HCOO]- 817.45053 292.9
[M+CH3COO]- 831.46618 294.0
[M+Na-2H]- 793.42700 313.1
[M]+ 772.45178 320.3
[M]- 772.45288 320.3
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

No patent data available for this compound.