CID 6482239

(11s,14s)-11-cyclohexyl-n-[1-[2-[[2-[[(1s)-3,3-dimethyl-2-oxo-1-phenyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]-9,12-dioxo-10,13-diazabicyclo[14.3.1]icosa-1(20),16,18-triene-14-carboxamide

Structural Information

Molecular Formula
C45H63N5O7
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)C(C)(C)C)NC(=O)[C@@H]2CC3=CC=CC(=C3)CCCCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
InChI
InChI=1S/C45H63N5O7/c1-5-18-34(40(53)44(57)46-29-37(52)50-38(41(54)45(2,3)4)32-22-12-9-13-23-32)47-42(55)35-28-31-21-17-20-30(27-31)19-11-7-6-8-16-26-36(51)49-39(43(56)48-35)33-24-14-10-15-25-33/h9,12-13,17,20-23,27,33-35,38-39H,5-8,10-11,14-16,18-19,24-26,28-29H2,1-4H3,(H,46,57)(H,47,55)(H,48,56)(H,49,51)(H,50,52)/t34?,35-,38-,39-/m0/s1
InChIKey
FRXNCQPLSMPPEP-KPUIEATDSA-N
Compound name
(3S,6S)-6-cyclohexyl-N-[1-[[2-[[(1S)-3,3-dimethyl-2-oxo-1-phenylbutyl]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

785.4728 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.48008 265.6
[M+Na]+ 808.46202 252.6
[M-H]- 784.46552 262.8
[M+NH4]+ 803.50662 251.3
[M+K]+ 824.43596 252.5
[M+H-H2O]+ 768.47006 259.4
[M+HCOO]- 830.47100 259.8
[M+CH3COO]- 844.48665 291.8
[M+Na-2H]- 806.44747 309.6
[M]+ 785.47225 316.0
[M]- 785.47335 316.0
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.