CID 146684812

Anabaenopeptin 802

Structural Information

Molecular Formula
C42H58N8O8
SMILES
CCC(C)C1C(=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)C)C)CC3=CNC4=CC=CC=C43
InChI
InChI=1S/C42H58N8O8/c1-7-25(4)35-39(54)46-33(22-28-23-44-30-18-12-11-17-29(28)30)40(55)50(6)26(5)36(51)45-32(21-27-15-9-8-10-16-27)37(52)43-20-14-13-19-31(38(53)48-35)47-42(58)49-34(24(2)3)41(56)57/h8-12,15-18,23-26,31-35,44H,7,13-14,19-22H2,1-6H3,(H,43,52)(H,45,51)(H,46,54)(H,48,53)(H,56,57)(H2,47,49,58)
InChIKey
FMXKKRVABMYCJR-UHFFFAOYSA-N
Compound name
2-[[3-benzyl-12-butan-2-yl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-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

802.43774 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.44502 279.1
[M+Na]+ 825.42696 283.4
[M-H]- 801.43046 270.8
[M+NH4]+ 820.47156 277.5
[M+K]+ 841.40090 264.2
[M+H-H2O]+ 785.43500 247.0
[M+HCOO]- 847.43594 278.1
[M+CH3COO]- 861.45159 280.9
[M+Na-2H]- 823.41241 283.7
[M]+ 802.43719 297.2
[M]- 802.43829 297.2
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.