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

patents stripe