CID 73316527

(-)psymbamide a

Structural Information

Molecular Formula
C46H65BrN8O8
SMILES
CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CC(C)C)CC(C)C)C)CC2=CNC3=C2C=C(C=C3)Br)CC4=CC=CC=C4
InChI
InChI=1S/C46H65BrN8O8/c1-8-28(6)39(45(61)62)54-46(63)53-34-16-12-13-19-48-40(56)36(22-29-14-10-9-11-15-29)51-43(59)38(23-30-25-49-33-18-17-31(47)24-32(30)33)55(7)44(60)37(21-27(4)5)52-42(58)35(20-26(2)3)50-41(34)57/h9-11,14-15,17-18,24-28,34-39,49H,8,12-13,16,19-23H2,1-7H3,(H,48,56)(H,50,57)(H,51,59)(H,52,58)(H,61,62)(H2,53,54,63)
InChIKey
VFNUKKNFMAPZIA-UHFFFAOYSA-N
Compound name
2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.4109 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.41818 297.7
[M+Na]+ 959.40012 301.8
[M-H]- 935.40362 291.0
[M+NH4]+ 954.44472 296.4
[M+K]+ 975.37406 282.6
[M+H-H2O]+ 919.40816 267.4
[M+HCOO]- 981.40910 296.6
[M+CH3COO]- 995.42475 298.8
[M+Na-2H]- 957.38557 303.5
[M]+ 936.41035 315.9
[M]- 936.41145 315.9
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.