CID 146684908

Anabaenopeptin sa13

Structural Information

Molecular Formula
C44H57N7O11
SMILES
CC(C)[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)CC3=CC=CC=C3)CO)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C44H57N7O11/c1-26(2)37-41(58)46-33(21-16-27-12-17-30(53)18-13-27)42(59)51(3)36(25-52)40(57)47-34(23-28-9-5-4-6-10-28)38(55)45-22-8-7-11-32(39(56)50-37)48-44(62)49-35(43(60)61)24-29-14-19-31(54)20-15-29/h4-6,9-10,12-15,17-20,26,32-37,52-54H,7-8,11,16,21-25H2,1-3H3,(H,45,55)(H,46,58)(H,47,57)(H,50,56)(H,60,61)(H2,48,49,62)/t32-,33+,34+,35+,36+,37-/m1/s1
InChIKey
CLWDXSBJHCGWOQ-OBWIRWOGSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12R,15R)-3-benzyl-6-(hydroxymethyl)-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.4116 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.41888 284.2
[M+Na]+ 882.40082 288.1
[M-H]- 858.40432 276.2
[M+NH4]+ 877.44542 282.3
[M+K]+ 898.37476 266.8
[M+H-H2O]+ 842.40886 251.8
[M+HCOO]- 904.40980 283.0
[M+CH3COO]- 918.42545 285.7
[M+Na-2H]- 880.38627 295.1
[M]+ 859.41105 299.9
[M]- 859.41215 299.9
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.