CID 6476964

[(3r,4z,6e)-5-ethyl-3-methyl-7-[(2s,3s)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienyl] 5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

Structural Information

Molecular Formula
C26H38N2O5S
SMILES
CC/C(=C/[C@H](C)CCOC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)/C=C/[C@H]3[C@H](C=CC(=O)O3)C
InChI
InChI=1S/C26H38N2O5S/c1-4-19(10-11-21-18(3)9-12-24(30)33-21)15-17(2)13-14-32-23(29)8-6-5-7-22-25-20(16-34-22)27-26(31)28-25/h9-12,15,17-18,20-22,25H,4-8,13-14,16H2,1-3H3,(H2,27,28,31)/b11-10+,19-15-/t17-,18+,20+,21+,22+,25+/m1/s1
InChIKey
PIZRSUNIBCGPQS-QXJVWAASSA-N
Compound name
[(3R,4Z,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-4,6-dienyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.25015 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.25743 224.5
[M+Na]+ 513.23937 224.8
[M-H]- 489.24287 225.1
[M+NH4]+ 508.28397 231.3
[M+K]+ 529.21331 219.7
[M+H-H2O]+ 473.24741 218.2
[M+HCOO]- 535.24835 226.6
[M+CH3COO]- 549.26400 233.4
[M+Na-2H]- 511.22482 212.3
[M]+ 490.24960 224.9
[M]- 490.25070 224.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.