CID 146684891

Anabaenopeptin 933

Structural Information

Molecular Formula
C47H63N7O11S
SMILES
CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCS(=O)C)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C47H63N7O11S/c1-29(2)40-44(60)50-37(23-17-30-13-19-33(55)20-14-30)45(61)54(3)39(24-18-31-15-21-34(56)22-16-31)43(59)49-36(25-27-66(4)65)41(57)48-26-9-8-12-35(42(58)53-40)51-47(64)52-38(46(62)63)28-32-10-6-5-7-11-32/h5-7,10-11,13-16,19-22,29,35-40,55-56H,8-9,12,17-18,23-28H2,1-4H3,(H,48,57)(H,49,59)(H,50,60)(H,53,58)(H,62,63)(H2,51,52,64)
InChIKey
DRUCHRUYJBMRNS-UHFFFAOYSA-N
Compound name
2-[[6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

933.4306 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.43788 296.0
[M+Na]+ 956.41982 301.7
[M-H]- 932.42332 290.1
[M+NH4]+ 951.46442 295.4
[M+K]+ 972.39376 278.3
[M+H-H2O]+ 916.42786 264.4
[M+HCOO]- 978.42880 295.8
[M+CH3COO]- 992.44445 298.1
[M+Na-2H]- 954.40527 308.3
[M]+ 933.43005 318.8
[M]- 933.43115 318.8
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.