CID 491548

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

Structural Information

Molecular Formula
C35H54N6O8
SMILES
CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H54N6O8/c1-7-14-24(29(43)33(47)37-20-26(42)40-27(30(36)44)22-15-10-8-11-16-22)38-31(45)25(19-21(2)3)39-32(46)28(23-17-12-9-13-18-23)41-34(48)49-35(4,5)6/h8,10-11,15-16,21,23-25,27-28H,7,9,12-14,17-20H2,1-6H3,(H2,36,44)(H,37,47)(H,38,45)(H,39,46)(H,40,42)(H,41,48)/t24-,25-,27-,28-/m0/s1
InChIKey
AKMHWFIBMPOAKH-XEZODYMFSA-N
Compound name
tert-butyl N-[(1S)-2-[[(2S)-1-[[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.4003 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.40758 253.8
[M+Na]+ 709.38952 253.8
[M-H]- 685.39302 251.2
[M+NH4]+ 704.43412 246.5
[M+K]+ 725.36346 247.8
[M+H-H2O]+ 669.39756 231.9
[M+HCOO]- 731.39850 217.5
[M+CH3COO]- 745.41415 293.0
[M+Na-2H]- 707.37497 290.1
[M]+ 686.39975 291.0
[M]- 686.40085 291.0
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.