CID 44254509

Nodularin-r-phenylglyoxal (iib)

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)CCCN3C(C(=NC3=N)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(19-14-24-56-45(62)40(55-48(56)49)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/h7-13,15-18,20-21,25,28-30,34-37,39,45,49,62H,14,19,22-24,26H2,1-6H3,(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+,49-48?/t28-,29-,30-,34-,35-,36+,37-,39+,45?/m0/s1
InChIKey
XVQZJVBJHLUHMX-KOOZNGLYSA-N
Compound name
(2E,5R,6S,9S,12S,13S,16R)-2-ethylidene-9-[3-(4-hydroxy-2-imino-5-phenyl-4H-imidazol-3-yl)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

0
References

0
Patents

926.4538 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.46108 291.3
[M+Na]+ 949.44302 294.4
[M-H]- 925.44652 282.5
[M+NH4]+ 944.48762 288.6
[M+K]+ 965.41696 272.6
[M+H-H2O]+ 909.45106 258.9
[M+HCOO]- 971.45200 289.0
[M+CH3COO]- 985.46765 291.5
[M+Na-2H]- 947.42847 293.5
[M]+ 926.45325 303.6
[M]- 926.45435 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.