CID 6448737

(l-meabu5)nodularin

Structural Information

Molecular Formula
C41H62N8O10
SMILES
CCCC(=O)N(C(=O)/C(=C(/C=C/C(=C/[C@H](C)[C@H](CC1=CC=CC=C1)OC)/C)\N)/C)[C@@](C=O)([C@@H](C)CC(C(=O)CC[C@@H](C(=O)O)N)(C(=O)C[C@@H](C(=O)O)N)N=C(N)N)NC
InChI
InChI=1S/C41H62N8O10/c1-8-12-35(53)49(36(54)27(5)29(42)16-15-24(2)19-25(3)32(59-7)20-28-13-10-9-11-14-28)41(23-50,47-6)26(4)22-40(48-39(45)46,34(52)21-31(44)38(57)58)33(51)18-17-30(43)37(55)56/h9-11,13-16,19,23,25-26,30-32,47H,8,12,17-18,20-22,42-44H2,1-7H3,(H,55,56)(H,57,58)(H4,45,46,48)/b16-15+,24-19+,29-27-/t25-,26-,30-,31-,32-,40?,41-/m0/s1
InChIKey
ASTBUYIOZHDWOR-JTAPVJJASA-N
Compound name
(2S,9S)-2,9-diamino-5-[(2S,3R)-3-[[(2Z,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-2,4,6-trienoyl]-butanoylamino]-2-methyl-3-(methylamino)-4-oxobutyl]-5-(diaminomethylideneamino)-4,6-dioxodecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.45886 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.46614 267.4
[M+Na]+ 849.44808 264.8
[M-H]- 825.45158 274.1
[M+NH4]+ 844.49268 270.2
[M+K]+ 865.42202 259.7
[M+H-H2O]+ 809.45612 244.7
[M+HCOO]- 871.45706 270.7
[M+CH3COO]- 885.47271 322.4
[M+Na-2H]- 847.43353 309.6
[M]+ 826.45831 307.9
[M]- 826.45941 307.9
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.