CID 491549

Schembl13707958

Structural Information

Molecular Formula
C38H51BrN6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)Br)NC(=O)[C@H](C3CCCCC3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H51BrN6O8/c1-5-12-27(32(47)36(51)41-22-29(46)44-30(33(40)48)24-13-8-6-9-14-24)42-34(49)28(21-23-17-19-26(39)20-18-23)43-35(50)31(25-15-10-7-11-16-25)45-37(52)53-38(2,3)4/h6,8-9,13-14,17-20,25,27-28,30-31H,5,7,10-12,15-16,21-22H2,1-4H3,(H2,40,48)(H,41,51)(H,42,49)(H,43,50)(H,44,46)(H,45,52)/t27?,28-,30?,31-/m0/s1
InChIKey
BZOXTBRXEGHIGH-NGTJJBFNSA-N
Compound name
tert-butyl N-[(1S)-2-[[(2S)-1-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-3-(4-bromophenyl)-1-oxopropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

798.29517 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.30245 269.5
[M+Na]+ 821.28439 270.8
[M-H]- 797.28789 273.1
[M+NH4]+ 816.32899 272.4
[M+K]+ 837.25833 264.3
[M+H-H2O]+ 781.29243 247.9
[M+HCOO]- 843.29337 273.1
[M+CH3COO]- 857.30902 299.5
[M+Na-2H]- 819.26984 302.8
[M]+ 798.29462 305.2
[M]- 798.29572 305.2
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

patents stripe