CID 491562

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

Structural Information

Molecular Formula
C47H68N6O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)NC3CCCCC3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)OCC(C)C
InChI
InChI=1S/C47H68N6O9/c1-6-16-37(50-43(56)38(27-30(2)3)51-45(58)41(32-17-10-7-11-18-32)53-47(60)61-29-31(4)5)42(55)46(59)48-28-39(54)52-40(44(57)49-34-19-12-8-13-20-34)33-23-25-36(26-24-33)62-35-21-14-9-15-22-35/h9,14-15,21-26,30-32,34,37-38,40-41H,6-8,10-13,16-20,27-29H2,1-5H3,(H,48,59)(H,49,57)(H,50,56)(H,51,58)(H,52,54)(H,53,60)/t37?,38-,40-,41-/m0/s1
InChIKey
HZMVJPHSJJXUNE-XCQFBIKLSA-N
Compound name
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[[1-[[2-[[(1S)-2-(cyclohexylamino)-2-oxo-1-(4-phenoxyphenyl)ethyl]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

860.50476 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.51204 293.1
[M+Na]+ 883.49398 292.7
[M-H]- 859.49748 297.6
[M+NH4]+ 878.53858 295.8
[M+K]+ 899.46792 286.3
[M+H-H2O]+ 843.50202 268.1
[M+HCOO]- 905.50296 296.0
[M+CH3COO]- 919.51861 322.3
[M+Na-2H]- 881.47943 330.0
[M]+ 860.50421 333.5
[M]- 860.50531 333.5
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.