CID 491563

Carbamic acid, [(1s,4s,14s)-1-cyclohexyl-15-(cyclohexylamino)-14-(4-ethoxyphenyl)-4-(2-methylpropyl)-2,5,8,9,12,15-hexaoxo-7-propyl-3,6,10,13-tetraazapentadec-1-yl]-, 2-methylpropyl ester

Structural Information

Molecular Formula
C43H68N6O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=C(C=C1)OCC)C(=O)NC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C43H68N6O9/c1-7-15-33(46-39(52)34(24-27(3)4)47-41(54)37(29-16-11-9-12-17-29)49-43(56)58-26-28(5)6)38(51)42(55)44-25-35(50)48-36(30-20-22-32(23-21-30)57-8-2)40(53)45-31-18-13-10-14-19-31/h20-23,27-29,31,33-34,36-37H,7-19,24-26H2,1-6H3,(H,44,55)(H,45,53)(H,46,52)(H,47,54)(H,48,50)(H,49,56)/t33?,34-,36-,37-/m0/s1
InChIKey
QGPVKDLDVXNPTB-OVXGFRKASA-N
Compound name
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[1-[[2-[[(1S)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.50476 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.51204 284.9
[M+Na]+ 835.49398 283.2
[M-H]- 811.49748 288.3
[M+NH4]+ 830.53858 286.9
[M+K]+ 851.46792 277.5
[M+H-H2O]+ 795.50202 261.3
[M+HCOO]- 857.50296 287.3
[M+CH3COO]- 871.51861 315.9
[M+Na-2H]- 833.47943 321.9
[M]+ 812.50421 321.5
[M]- 812.50531 321.5
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.