CID 491547

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

Structural Information

Molecular Formula
C39H54N6O8
SMILES
CCC[C@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CCC2=CC=CC=C2)NC(=O)[C@H](C3CCCCC3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H54N6O8/c1-5-15-28(33(47)37(51)41-24-30(46)44-31(34(40)48)26-18-11-7-12-19-26)42-35(49)29(23-22-25-16-9-6-10-17-25)43-36(50)32(27-20-13-8-14-21-27)45-38(52)53-39(2,3)4/h6-7,9-12,16-19,27-29,31-32H,5,8,13-15,20-24H2,1-4H3,(H2,40,48)(H,41,51)(H,42,49)(H,43,50)(H,44,46)(H,45,52)/t28-,29+,31+,32+/m1/s1
InChIKey
HXOYIRHVOIXMJG-DAVXFYPISA-N
Compound name
tert-butyl N-[(1S)-2-[[(2S)-1-[[(3R)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.4003 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.40758 262.8
[M+Na]+ 757.38952 264.1
[M-H]- 733.39302 266.5
[M+NH4]+ 752.43412 266.0
[M+K]+ 773.36346 257.7
[M+H-H2O]+ 717.39756 239.5
[M+HCOO]- 779.39850 266.8
[M+CH3COO]- 793.41415 299.4
[M+Na-2H]- 755.37497 298.2
[M]+ 734.39975 301.9
[M]- 734.40085 301.9
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.