CID 168010285

Anabaenopeptin 788

Structural Information

Molecular Formula
C41H56N8O8
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CC2=CNC3=CC=CC=C32)C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O)CC4=CC=CC=C4
InChI
InChI=1S/C41H56N8O8/c1-23(2)33-38(53)45-32(21-27-22-43-29-17-11-10-16-28(27)29)39(54)49(6)25(5)35(50)44-31(20-26-14-8-7-9-15-26)36(51)42-19-13-12-18-30(37(52)47-33)46-41(57)48-34(24(3)4)40(55)56/h7-11,14-17,22-25,30-34,43H,12-13,18-21H2,1-6H3,(H,42,51)(H,44,50)(H,45,53)(H,47,52)(H,55,56)(H2,46,48,57)/t25-,30+,31-,32-,33-,34-/m0/s1
InChIKey
HEAKELJCVBVEKW-IGRXUTMUSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.4221 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.42938 276.4
[M+Na]+ 811.41132 280.7
[M-H]- 787.41482 268.1
[M+NH4]+ 806.45592 274.7
[M+K]+ 827.38526 261.6
[M+H-H2O]+ 771.41936 244.3
[M+HCOO]- 833.42030 275.5
[M+CH3COO]- 847.43595 278.3
[M+Na-2H]- 809.39677 280.9
[M]+ 788.42155 294.4
[M]- 788.42265 294.4
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.