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]+ 906.51958 306.8
[M+Na]+ 928.50152 307.4
[M-H]- 904.50502 298.9
[M+NH4]+ 923.54612 304.3
[M+K]+ 944.47546 289.9
[M+H-H2O]+ 888.50956 273.6
[M+HCOO]- 950.51050 304.2
[M+CH3COO]- 964.52615 306.3
[M+Na-2H]- 926.48697 325.4
[M]+ 905.51175 326.8
[M]- 905.51285 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.