CID 146683919

Anabaenopeptin 820

Structural Information

Molecular Formula
C41H60N10O8
SMILES
CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=CC=C2)C(C)C)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C41H60N10O8/c1-25(2)33-37(55)46-30(21-20-27-14-7-5-8-15-27)38(56)51(4)26(3)34(52)47-32(24-28-16-9-6-10-17-28)35(53)44-22-12-11-18-29(36(54)50-33)48-41(59)49-31(39(57)58)19-13-23-45-40(42)43/h5-10,14-17,25-26,29-33H,11-13,18-24H2,1-4H3,(H,44,53)(H,46,55)(H,47,52)(H,50,54)(H,57,58)(H4,42,43,45)(H2,48,49,59)
InChIKey
OVNYDRLDOUTKRF-UHFFFAOYSA-N
Compound name
2-[[3-benzyl-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-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

820.45953 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.46681 290.8
[M+Na]+ 843.44875 292.2
[M-H]- 819.45225 281.8
[M+NH4]+ 838.49335 288.3
[M+K]+ 859.42269 274.6
[M+H-H2O]+ 803.45679 257.8
[M+HCOO]- 865.45773 288.6
[M+CH3COO]- 879.47338 291.1
[M+Na-2H]- 841.43420 306.4
[M]+ 820.45898 309.3
[M]- 820.46008 309.3
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.