CID 73798207

Aghardipeptin b

Structural Information

Molecular Formula
C57H69N11O8
SMILES
CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CNC5=CC=CC=C54)CC(C)C)CC6=CNC7=CC=CC=C76)C(C)C)CC8=CNC9=CC=CC=C98
InChI
InChI=1S/C57H69N11O8/c1-31(2)24-46-57(76)68-23-13-21-48(68)54(73)62-43(25-34-28-58-40-17-9-6-14-37(34)40)50(69)61-33(5)56(75)67-22-12-20-47(67)53(72)63-45(27-36-30-60-42-19-11-8-16-39(36)42)52(71)66-49(32(3)4)55(74)64-44(51(70)65-46)26-35-29-59-41-18-10-7-15-38(35)41/h6-11,14-19,28-33,43-49,58-60H,12-13,20-27H2,1-5H3,(H,61,69)(H,62,73)(H,63,72)(H,64,74)(H,65,70)(H,66,71)
InChIKey
GFHJBYMOXXILNJ-UHFFFAOYSA-N
Compound name
6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1035.5331 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.5404 264.3
[M+Na]+ 1058.5223 274.0
[M-H]- 1034.5258 254.9
[M+NH4]+ 1053.5669 264.2
[M+K]+ 1074.4963 262.9
[M+H-H2O]+ 1018.5304 236.5
[M+HCOO]- 1080.5313 264.8
[M+CH3COO]- 1094.5470 267.4
[M+Na-2H]- 1056.5078 247.0
[M]+ 1035.5326 281.0
[M]- 1035.5336 281.0
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.