CID 171990404

Anabaenopeptin 855

Structural Information

Molecular Formula
C46H61N7O9
SMILES
CC[C@H](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=CC=C2)C(=O)O)CCC3=CC=C(C=C3)O)C)C)CCC4=CC=CC=C4
InChI
InChI=1S/C46H61N7O9/c1-5-29(2)39-43(58)49-37(26-22-31-14-8-6-9-15-31)44(59)53(4)30(3)40(55)48-36(25-21-32-19-23-34(54)24-20-32)41(56)47-27-13-12-18-35(42(57)52-39)50-46(62)51-38(45(60)61)28-33-16-10-7-11-17-33/h6-11,14-17,19-20,23-24,29-30,35-39,54H,5,12-13,18,21-22,25-28H2,1-4H3,(H,47,56)(H,48,55)(H,49,58)(H,52,57)(H,60,61)(H2,50,51,62)/t29-,30-,35+,36-,37-,38-,39-/m0/s1
InChIKey
QRUFPOWFRMNZAA-BSRKZMPQSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.45306 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.46034 289.7
[M+Na]+ 878.44228 294.3
[M-H]- 854.44578 281.9
[M+NH4]+ 873.48688 288.1
[M+K]+ 894.41622 271.7
[M+H-H2O]+ 838.45032 256.7
[M+HCOO]- 900.45126 288.6
[M+CH3COO]- 914.46691 291.2
[M+Na-2H]- 876.42773 300.3
[M]+ 855.45251 307.7
[M]- 855.45361 307.7
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.