CID 135908695

Nodularin-r-phenylglyoxal (iia)

Structural Information

Molecular Formula
C48H62N8O11
SMILES
C/C=C/1\C(=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)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C3NC(C(=N3)C4=CC=CC=C4)O)C)C(=O)O
InChI
InChI=1S/C48H62N8O11/c1-7-33-43(60)54-39(47(65)66)30(5)42(59)52-35(19-14-24-49-48-55-40(45(62)56-48)32-17-12-9-13-18-32)44(61)51-34(29(4)41(58)53-36(46(63)64)22-23-38(57)50-33)21-20-27(2)25-28(3)37(67-6)26-31-15-10-8-11-16-31/h7-13,15-18,20-21,25,28-30,34-37,39,45,62H,14,19,22-24,26H2,1-6H3,(H,49,56)(H,50,57)(H,51,61)(H,52,59)(H,53,58)(H,54,60)(H,63,64)(H,65,66)/b21-20+,27-25+,33-7+/t28-,29-,30-,34-,35-,36+,37-,39+,45?/m0/s1
InChIKey
PSNDWFQXQZYIJN-IJYLDFDNSA-N
Compound name
(2E,5R,6S,9S,12S,13S,16R)-2-ethylidene-9-[3-[(5-hydroxy-4-phenyl-1,5-dihydroimidazol-2-ylidene)amino]propyl]-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-6,13-dimethyl-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

926.4538 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.46108 290.1
[M+Na]+ 949.44302 292.9
[M-H]- 925.44652 280.9
[M+NH4]+ 944.48762 287.2
[M+K]+ 965.41696 271.5
[M+H-H2O]+ 909.45106 257.2
[M+HCOO]- 971.45200 287.6
[M+CH3COO]- 985.46765 290.1
[M+Na-2H]- 947.42847 291.8
[M]+ 926.45325 301.9
[M]- 926.45435 301.9
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.