CID 3010888

Enniatin c

Structural Information

Molecular Formula
C36H63N3O9
SMILES
CC(C)C[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C
InChI
InChI=1S/C36H63N3O9/c1-19(2)16-25-34(43)46-29(23(9)10)32(41)38(14)27(18-21(5)6)36(45)48-30(24(11)12)33(42)39(15)26(17-20(3)4)35(44)47-28(22(7)8)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t25-,26-,27-,28+,29+,30+/m0/s1
InChIKey
WICJNWLMJRLFKQ-NHODMIADSA-N
Compound name
(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9,15-tris(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

230
References

35
Patents

681.4564 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.46368 256.6
[M+Na]+ 704.44562 260.2
[M-H]- 680.44912 258.2
[M+NH4]+ 699.49022 262.5
[M+K]+ 720.41956 262.0
[M+H-H2O]+ 664.45366 254.9
[M+HCOO]- 726.45460 267.1
[M+CH3COO]- 740.47025 285.6
[M+Na-2H]- 702.43107 237.5
[M]+ 681.45585 261.5
[M]- 681.45695 261.5
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