CID 168010391

Anabaenopeptin ap836ne

Structural Information

Molecular Formula
C42H60N8O10
SMILES
CC(C)CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)C)C(=O)O)CC2=CC=CC=C2)CC(=O)N)C)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C42H60N8O10/c1-24(2)21-31-38(55)45-30(19-16-26-14-17-28(51)18-15-26)40(57)50(5)33(23-34(43)52)39(56)47-32(22-27-11-7-6-8-12-27)36(53)44-20-10-9-13-29(37(54)46-31)48-42(60)49-35(25(3)4)41(58)59/h6-8,11-12,14-15,17-18,24-25,29-33,35,51H,9-10,13,16,19-23H2,1-5H3,(H2,43,52)(H,44,53)(H,45,55)(H,46,54)(H,47,56)(H,58,59)(H2,48,49,60)
InChIKey
XANITXOBWUJUPG-UHFFFAOYSA-N
Compound name
2-[[6-(2-amino-2-oxoethyl)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.44324 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.45052 289.7
[M+Na]+ 859.43246 291.5
[M-H]- 835.43596 282.0
[M+NH4]+ 854.47706 287.4
[M+K]+ 875.40640 271.0
[M+H-H2O]+ 819.44050 257.1
[M+HCOO]- 881.44144 287.8
[M+CH3COO]- 895.45709 290.4
[M+Na-2H]- 857.41791 302.9
[M]+ 836.44269 306.6
[M]- 836.44379 306.6
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.