CID 146684828

Anabaenopeptin 931

Structural Information

Molecular Formula
C44H65N7O11S2
SMILES
CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CCS(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)CCS(=O)C
InChI
InChI=1S/C44H65N7O11S2/c1-6-28(2)37(43(58)59)50-44(60)49-32-14-10-11-25-45-38(53)33(23-26-63(4)61)47-41(56)36(22-18-30-15-19-31(52)20-16-30)51(3)42(57)35(21-17-29-12-8-7-9-13-29)48-40(55)34(46-39(32)54)24-27-64(5)62/h7-9,12-13,15-16,19-20,28,32-37,52H,6,10-11,14,17-18,21-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,56)(H,48,55)(H,58,59)(H2,49,50,60)
InChIKey
KYTSBJZZBMUXDA-UHFFFAOYSA-N
Compound name
2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

931.41833 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.42561 291.7
[M+Na]+ 954.40755 297.5
[M-H]- 930.41105 286.3
[M+NH4]+ 949.45215 291.5
[M+K]+ 970.38149 273.6
[M+H-H2O]+ 914.41559 262.4
[M+HCOO]- 976.41653 291.8
[M+CH3COO]- 990.43218 294.3
[M+Na-2H]- 952.39300 304.7
[M]+ 931.41778 316.4
[M]- 931.41888 316.4
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.