CID 155801627

Anabaenopeptin 906

Structural Information

Molecular Formula
C46H70N10O9
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(C)C)C)CCC3=CC=C(C=C3)O)C
InChI
InChI=1S/C46H70N10O9/c1-7-29(4)38-43(62)55(5)36(23-20-30-18-21-32(57)22-19-30)42(61)56(6)37(26-28(2)3)41(60)51-35(27-31-14-9-8-10-15-31)39(58)49-24-12-11-16-33(40(59)54-38)52-46(65)53-34(44(63)64)17-13-25-50-45(47)48/h8-10,14-15,18-19,21-22,28-29,33-38,57H,7,11-13,16-17,20,23-27H2,1-6H3,(H,49,58)(H,51,60)(H,54,59)(H,63,64)(H4,47,48,50)(H2,52,53,65)
InChIKey
AIKBKNIERXNNFX-UHFFFAOYSA-N
Compound name
2-[[3-benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-7,10-dimethyl-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-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

906.5327 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.53998 308.8
[M+Na]+ 929.52192 310.4
[M-H]- 905.52542 301.4
[M+NH4]+ 924.56652 306.7
[M+K]+ 945.49586 291.0
[M+H-H2O]+ 889.52996 276.1
[M+HCOO]- 951.53090 306.6
[M+CH3COO]- 965.54655 308.6
[M+Na-2H]- 927.50737 326.4
[M]+ 906.53215 328.8
[M]- 906.53325 328.8
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.