CID 168010300

Anabaenopeptin 894

Structural Information

Molecular Formula
C46H70N8O10
SMILES
CC(C)CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCCN)C(=O)O)CC(C)C)CCC2=CC=C(C=C2)O)C)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C46H70N8O10/c1-28(2)26-37-40(57)48-25-9-7-10-34(52-46(64)53-36(45(62)63)11-6-8-24-47)41(58)50-38(27-29(3)4)42(59)49-35(22-16-30-12-18-32(55)19-13-30)44(61)54(5)39(43(60)51-37)23-17-31-14-20-33(56)21-15-31/h12-15,18-21,28-29,34-39,55-56H,6-11,16-17,22-27,47H2,1-5H3,(H,48,57)(H,49,59)(H,50,58)(H,51,60)(H,62,63)(H2,52,53,64)
InChIKey
JXWXQOYZMYRSMT-UHFFFAOYSA-N
Compound name
6-amino-2-[[6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-3,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

894.5215 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.52878 300.4
[M+Na]+ 917.51072 302.7
[M-H]- 893.51422 292.0
[M+NH4]+ 912.55532 298.0
[M+K]+ 933.48466 282.1
[M+H-H2O]+ 877.51876 268.2
[M+HCOO]- 939.51970 298.2
[M+CH3COO]- 953.53535 300.5
[M+Na-2H]- 915.49617 314.0
[M]+ 894.52095 315.5
[M]- 894.52205 315.5
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.