CID 146684805

Anabaenopeptin 905

Structural Information

Molecular Formula
C45H67N11O9
SMILES
CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC2=CC=CC=C2)CC(=O)N)C)CCC3=CC=CC=C3)CC
InChI
InChI=1S/C45H67N11O9/c1-5-28(3)37-42(62)56(6-2)34(23-22-29-16-9-7-10-17-29)41(61)55(4)35(27-36(46)57)40(60)51-33(26-30-18-11-8-12-19-30)38(58)49-24-14-13-20-31(39(59)54-37)52-45(65)53-32(43(63)64)21-15-25-50-44(47)48/h7-12,16-19,28,31-35,37H,5-6,13-15,20-27H2,1-4H3,(H2,46,57)(H,49,58)(H,51,60)(H,54,59)(H,63,64)(H4,47,48,50)(H2,52,53,65)
InChIKey
VHBIGUIDSRLROD-UHFFFAOYSA-N
Compound name
2-[[6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

905.5123 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.519576 306.8
[M+Na]+ 928.501518 307.4
[M-H]- 904.505024 298.9
[M+NH4]+ 923.546123 304.3
[M+K]+ 944.475458 289.9
[M+H-H2O]+ 888.509560 273.6
[M+HCOO]- 950.510501 304.2
[M+CH3COO]- 964.526151 306.3
[M+Na-2H]- 926.486966 325.4
[M]+ 905.51175142 326.8
[M]- 905.51284858 326.8
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.