CID 146684829

Anabaenopeptin d

Structural Information

Molecular Formula
C44H57N7O9
SMILES
CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)NC(CC3=CC=CC=C3)C(=O)O)CC4=CC=CC=C4
InChI
InChI=1S/C44H57N7O9/c1-27(2)37-41(56)46-34(23-20-29-18-21-32(52)22-19-29)42(57)51(4)28(3)38(53)47-35(25-30-13-7-5-8-14-30)39(54)45-24-12-11-17-33(40(55)50-37)48-44(60)49-36(43(58)59)26-31-15-9-6-10-16-31/h5-10,13-16,18-19,21-22,27-28,33-37,52H,11-12,17,20,23-26H2,1-4H3,(H,45,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H2,48,49,60)
InChIKey
ROZAAMMJQDDESR-UHFFFAOYSA-N
Compound name
2-[[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]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

827.42175 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.42903 284.3
[M+Na]+ 850.41097 288.9
[M-H]- 826.41447 276.5
[M+NH4]+ 845.45557 282.8
[M+K]+ 866.38491 266.6
[M+H-H2O]+ 810.41901 251.5
[M+HCOO]- 872.41995 283.4
[M+CH3COO]- 886.43560 286.1
[M+Na-2H]- 848.39642 294.8
[M]+ 827.42120 302.3
[M]- 827.42230 302.3
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

patents stripe