CID 44254592

Nodularin-r-phenylglyoxal (iic)

Structural Information

Molecular Formula
C48H60N8O10
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=C3N=CC(=N3)C4=CC=CC=C4)C)C(=O)O
InChI
InChI=1S/C48H60N8O10/c1-7-34-44(60)56-41(47(64)65)31(5)43(59)53-36(19-14-24-49-48-50-27-38(55-48)33-17-12-9-13-18-33)45(61)52-35(30(4)42(58)54-37(46(62)63)22-23-40(57)51-34)21-20-28(2)25-29(3)39(66-6)26-32-15-10-8-11-16-32/h7-13,15-18,20-21,25,27,29-31,35-37,39,41H,14,19,22-24,26H2,1-6H3,(H,51,57)(H,52,61)(H,53,59)(H,54,58)(H,56,60)(H,62,63)(H,64,65)/b21-20+,28-25+,34-7+,49-48?/t29-,30-,31-,35-,36-,37+,39-,41+/m0/s1
InChIKey
QIHDZMXXIBXDNG-JXLJUNJASA-N
Compound name
(2E,5R,6S,9S,12S,13S,16R)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-6,13-dimethyl-3,7,10,14,19-pentaoxo-9-[3-[(4-phenylimidazol-2-ylidene)amino]propyl]-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

908.44324 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.45052 289.1
[M+Na]+ 931.43246 292.9
[M-H]- 907.43596 280.5
[M+NH4]+ 926.47706 286.6
[M+K]+ 947.40640 270.0
[M+H-H2O]+ 891.44050 256.0
[M+HCOO]- 953.44144 287.1
[M+CH3COO]- 967.45709 289.7
[M+Na-2H]- 929.41791 290.2
[M]+ 908.44269 303.6
[M]- 908.44379 303.6
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.