CID 146684904

Anabaenopeptin sa1

Structural Information

Molecular Formula
C44H65N11O9
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](CCCN=C(N)N)C(=O)O)CC2=CC=CC=C2)CC(=O)N)C)CCCC3=CC=CC=C3
InChI
InChI=1S/C44H65N11O9/c1-4-27(2)36-40(60)50-31(21-13-19-28-15-7-5-8-16-28)41(61)55(3)34(26-35(45)56)39(59)51-33(25-29-17-9-6-10-18-29)37(57)48-23-12-11-20-30(38(58)54-36)52-44(64)53-32(42(62)63)22-14-24-49-43(46)47/h5-10,15-18,27,30-34,36H,4,11-14,19-26H2,1-3H3,(H2,45,56)(H,48,57)(H,50,60)(H,51,59)(H,54,58)(H,62,63)(H4,46,47,49)(H2,52,53,64)/t27-,30+,31-,32-,33-,34-,36+/m0/s1
InChIKey
VZGKHWSNGYZZFL-CFRIRIKTSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12R,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2S)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-9-(3-phenylpropyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

891.49664 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.50392 300.5
[M+Na]+ 914.48586 300.6
[M-H]- 890.48936 292.2
[M+NH4]+ 909.53046 297.8
[M+K]+ 930.45980 284.4
[M+H-H2O]+ 874.49390 267.0
[M+HCOO]- 936.49484 297.8
[M+CH3COO]- 950.51049 300.0
[M+Na-2H]- 912.47131 318.8
[M]+ 891.49609 319.7
[M]- 891.49719 319.7
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.