CID 491551

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

Structural Information

Molecular Formula
C34H49F3N6O8
SMILES
CC(C)CC(C(=O)NC(CC(F)(F)F)C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C34H49F3N6O8/c1-19(2)15-23(40-31(48)27(22-13-9-6-10-14-22)43-33(50)51-18-20(3)4)30(47)41-24(16-34(35,36)37)28(45)32(49)39-17-25(44)42-26(29(38)46)21-11-7-5-8-12-21/h5,7-8,11-12,19-20,22-24,26-27H,6,9-10,13-18H2,1-4H3,(H2,38,46)(H,39,49)(H,40,48)(H,41,47)(H,42,44)(H,43,50)/t23?,24?,26-,27-/m0/s1
InChIKey
RTSJWSHCWQVTPX-MTWHILPYSA-N
Compound name
2-methylpropyl N-[(1S)-2-[[1-[[5-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,1,1-trifluoro-4,5-dioxopentan-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

726.3564 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.36368 263.6
[M+Na]+ 749.34562 263.3
[M-H]- 725.34912 267.7
[M+NH4]+ 744.39022 248.2
[M+K]+ 765.31956 256.8
[M+H-H2O]+ 709.35366 241.3
[M+HCOO]- 771.35460 215.2
[M+CH3COO]- 785.37025 297.8
[M+Na-2H]- 747.33107 300.0
[M]+ 726.35585 302.0
[M]- 726.35695 302.0
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.