CID 146682033

Anabaenopeptin c

Structural Information

Molecular Formula
C41H60N8O9
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)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)N[C@H](CCCCN)C(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C41H60N8O9/c1-25(2)34-38(54)44-31(21-18-27-16-19-29(50)20-17-27)39(55)49(4)26(3)35(51)45-33(24-28-12-6-5-7-13-28)36(52)43-23-11-9-14-30(37(53)48-34)46-41(58)47-32(40(56)57)15-8-10-22-42/h5-7,12-13,16-17,19-20,25-26,30-34,50H,8-11,14-15,18,21-24,42H2,1-4H3,(H,43,52)(H,44,54)(H,45,51)(H,48,53)(H,56,57)(H2,46,47,58)/t26-,30+,31-,32+,33-,34-/m0/s1
InChIKey
VNOIUJQJSYNRHB-LJSCDKKUSA-N
Compound name
(2R)-6-amino-2-[[(3S,6S,9S,12S,15R)-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]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

808.4483 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.45558 285.8
[M+Na]+ 831.43752 288.4
[M-H]- 807.44102 276.3
[M+NH4]+ 826.48212 283.2
[M+K]+ 847.41146 268.4
[M+H-H2O]+ 791.44556 253.8
[M+HCOO]- 853.44650 283.8
[M+CH3COO]- 867.46215 286.5
[M+Na-2H]- 829.42297 297.6
[M]+ 808.44775 299.9
[M]- 808.44885 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.