CID 6444234

Dihydronodularin

Structural Information

Molecular Formula
C41H62N8O10
SMILES
CCC1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/C(C)C(CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O
InChI
InChI=1S/C41H62N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h9-11,13-14,16-17,21,24-26,28-32,34H,8,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+
InChIKey
RLFXWEJNSCUBRW-ASMFZGAFSA-N
Compound name
9-[3-(diaminomethylideneamino)propyl]-2-ethyl-12-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

826.45886 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.46614 292.1
[M+Na]+ 849.44808 292.6
[M-H]- 825.45158 283.7
[M+NH4]+ 844.49268 289.1
[M+K]+ 865.42202 271.8
[M+H-H2O]+ 809.45612 260.9
[M+HCOO]- 871.45706 289.5
[M+CH3COO]- 885.47271 292.1
[M+Na-2H]- 847.43353 305.2
[M]+ 826.45831 305.1
[M]- 826.45941 305.1
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.