CID 168010319

Anabaenopeptin 837

Structural Information

Molecular Formula
C42H59N7O11
SMILES
CCOC(=O)C(CCC(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)C(C)C)CCC2=CC=C(C=C2)O)C)C)CC3=CC=CC=C3
InChI
InChI=1S/C42H59N7O11/c1-6-60-41(58)32(21-22-34(51)52)47-42(59)46-30-14-10-11-23-43-37(54)33(24-28-12-8-7-9-13-28)45-36(53)26(4)49(5)40(57)31(20-17-27-15-18-29(50)19-16-27)44-39(56)35(25(2)3)48-38(30)55/h7-9,12-13,15-16,18-19,25-26,30-33,35,50H,6,10-11,14,17,20-24H2,1-5H3,(H,43,54)(H,44,56)(H,45,53)(H,48,55)(H,51,52)(H2,46,47,59)
InChIKey
MFTGBYWNYQGOFU-UHFFFAOYSA-N
Compound name
4-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-ethoxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

837.42725 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.43453 287.7
[M+Na]+ 860.41647 289.9
[M-H]- 836.41997 279.4
[M+NH4]+ 855.46107 285.1
[M+K]+ 876.39041 267.7
[M+H-H2O]+ 820.42451 255.6
[M+HCOO]- 882.42545 285.7
[M+CH3COO]- 896.44110 288.4
[M+Na-2H]- 858.40192 298.0
[M]+ 837.42670 300.9
[M]- 837.42780 300.9
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.