CID 10260129

Enopeptin a

Structural Information

Molecular Formula
C47H57N7O11
SMILES
C[C@@H]1C[C@H]2C(=O)OC[C@@H](C(=O)N3CCC[C@H]3C(=O)N([C@H](C(=O)N[C@H](C(=O)N2C1)C)C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)NC5=C(CCC5=O)O
InChI
InChI=1S/C47H57N7O11/c1-29-25-36-47(64)65-28-34(45(62)53-24-16-19-35(53)46(63)52(4)31(3)42(59)48-30(2)44(61)54(36)27-29)50-43(60)33(26-32-17-12-11-13-18-32)49-39(57)20-14-9-7-5-6-8-10-15-21-40(58)51-41-37(55)22-23-38(41)56/h5-15,17-18,20-21,29-31,33-36,55H,16,19,22-28H2,1-4H3,(H,48,59)(H,49,57)(H,50,60)(H,51,58)/b6-5+,9-7+,10-8+,20-14+,21-15+/t29-,30+,31+,33+,34+,35+,36+/m1/s1
InChIKey
ODKIYTBYJKALOK-BKZRIAMSSA-N
Compound name
(2E,4E,6E,8E,10E)-N-(2-hydroxy-5-oxocyclopenten-1-yl)-N'-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]dodeca-2,4,6,8,10-pentaenediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

24
Patents

895.4116 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.41888 293.5
[M+Na]+ 918.40082 295.3
[M-H]- 894.40432 289.2
[M+NH4]+ 913.44542 292.5
[M+K]+ 934.37476 287.9
[M+H-H2O]+ 878.40886 266.9
[M+HCOO]- 940.40980 292.8
[M+CH3COO]- 954.42545 295.2
[M+Na-2H]- 916.38627 298.5
[M]+ 895.41105 304.8
[M]- 895.41215 304.8
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