CID 492893

Bdbm801

Structural Information

Molecular Formula
C36H56N6O8S
SMILES
CCCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCC[C@@H](C(=O)N1)NC(=O)[C@H](CO)N)[C@@H](CN(CCC(C)C)S(=O)(=O)C3=CC=C(C=C3)N)O
InChI
InChI=1S/C36H56N6O8S/c1-4-5-8-30-36(47)41-32(33(44)22-42(19-18-24(2)3)51(48,49)28-16-12-26(37)13-17-28)21-25-10-14-27(15-11-25)50-20-7-6-9-31(35(46)40-30)39-34(45)29(38)23-43/h10-17,24,29-33,43-44H,4-9,18-23,37-38H2,1-3H3,(H,39,45)(H,40,46)(H,41,47)/t29-,30-,31-,32-,33+/m0/s1
InChIKey
XKWMIPNLKJFKLK-PMUGGPHNSA-N
Compound name
(2S)-2-amino-N-[(7S,10S,13S)-13-[(1R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-1-hydroxyethyl]-10-butyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-7-yl]-3-hydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

732.38806 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.39534 259.5
[M+Na]+ 755.37728 263.1
[M-H]- 731.38078 253.2
[M+NH4]+ 750.42188 259.4
[M+K]+ 771.35122 249.0
[M+H-H2O]+ 715.38532 236.3
[M+HCOO]- 777.38626 260.6
[M+CH3COO]- 791.40191 263.6
[M+Na-2H]- 753.36273 271.1
[M]+ 732.38751 283.1
[M]- 732.38861 283.1
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.