CID 15956025

Bdbm9762

Structural Information

Molecular Formula
C40H59N7O7
SMILES
CC(C)(C)NC(=O)N[C@@H](C1CCCCC1)C(=O)N2[C@@H](C3CCC2C3)C(=O)NC(CC4CCC4)C(=O)C(=O)NCC(=O)N[C@@H](C5=CC=CC=C5)C(=O)N(C)C
InChI
InChI=1S/C40H59N7O7/c1-40(2,3)45-39(54)44-32(26-17-10-7-11-18-26)38(53)47-28-20-19-27(22-28)33(47)35(50)42-29(21-24-13-12-14-24)34(49)36(51)41-23-30(48)43-31(37(52)46(4)5)25-15-8-6-9-16-25/h6,8-9,15-16,24,26-29,31-33H,7,10-14,17-23H2,1-5H3,(H,41,51)(H,42,50)(H,43,48)(H2,44,45,54)/t27?,28?,29?,31-,32-,33-/m0/s1
InChIKey
WJDPCWFIKAZSPS-VHHJZTAKSA-N
Compound name
(3S)-2-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-cyclobutyl-4-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

749.4476 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.45488 272.4
[M+Na]+ 772.43682 272.8
[M-H]- 748.44032 275.0
[M+NH4]+ 767.48142 274.9
[M+K]+ 788.41076 273.6
[M+H-H2O]+ 732.44486 249.4
[M+HCOO]- 794.44580 275.3
[M+CH3COO]- 808.46145 303.7
[M+Na-2H]- 770.42227 297.2
[M]+ 749.44705 305.4
[M]- 749.44815 305.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.