CID 3010887

Enniatin g

Structural Information

Molecular Formula
C35H61N3O9
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)C(C)C)C)C(C)C
InChI
InChI=1S/C35H61N3O9/c1-18(2)16-24-33(42)45-27(21(7)8)30(39)36(13)25(17-19(3)4)34(43)46-29(23(11)12)32(41)38(15)26(20(5)6)35(44)47-28(22(9)10)31(40)37(24)14/h18-29H,16-17H2,1-15H3/t24-,25-,26-,27+,28+,29+/m0/s1
InChIKey
JTTUGNJUGZGBIW-JECXECMZSA-N
Compound name
(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(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

1
References

0
Patents

667.4408 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.44808 252.4
[M+Na]+ 690.43002 256.5
[M-H]- 666.43352 254.3
[M+NH4]+ 685.47462 259.1
[M+K]+ 706.40396 258.4
[M+H-H2O]+ 650.43806 250.9
[M+HCOO]- 712.43900 264.1
[M+CH3COO]- 726.45465 282.9
[M+Na-2H]- 688.41547 233.8
[M]+ 667.44025 257.1
[M]- 667.44135 257.1
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.