CID 164512344

Nodularin-har

Structural Information

Molecular Formula
C42H62N8O10
SMILES
CC=C1C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCCN=C(N)N)C)C(=O)O
InChI
InChI=1S/C42H62N8O10/c1-8-32-39(55)49-35(41(58)59)27(5)37(53)47-30(16-12-13-21-45-42(43)44)38(54)46-29(26(4)36(52)48-31(40(56)57)19-20-34(51)50(32)6)18-17-24(2)22-25(3)33(60-7)23-28-14-10-9-11-15-28/h8-11,14-15,17-18,22,25-27,29-31,33,35H,12-13,16,19-21,23H2,1-7H3,(H,46,54)(H,47,53)(H,48,52)(H,49,55)(H,56,57)(H,58,59)(H4,43,44,45)/b18-17+,24-22+,32-8?/t25-,26-,27-,29-,30-,31+,33-,35+/m0/s1
InChIKey
YCFHEUGHSRSOFR-DARFGWLNSA-N
Compound name
(5R,6S,9S,12S,13S,16R)-9-[4-(diaminomethylideneamino)butyl]-2-ethylidene-12-[(1E,3E,5S,6S)-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
1
Annotation Hits

1
References

0
Patents

838.45886 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.46614 293.4
[M+Na]+ 861.44808 293.8
[M-H]- 837.45158 285.2
[M+NH4]+ 856.49268 290.4
[M+K]+ 877.42202 272.9
[M+H-H2O]+ 821.45612 262.1
[M+HCOO]- 883.45706 290.8
[M+CH3COO]- 897.47271 293.3
[M+Na-2H]- 859.43353 306.5
[M]+ 838.45831 306.3
[M]- 838.45941 306.3
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.