CID 6476963

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

Structural Information

Molecular Formula
C28H41N3O6S
SMILES
CC/C(=C/[C@H](C)CCOC(=O)CNC(=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/C28H41N3O6S/c1-4-20(10-11-22-19(3)9-12-25(33)37-22)15-18(2)13-14-36-26(34)16-29-24(32)8-6-5-7-23-27-21(17-38-23)30-28(35)31-27/h9-12,15,18-19,21-23,27H,4-8,13-14,16-17H2,1-3H3,(H,29,32)(H2,30,31,35)/b11-10+,20-15-/t18-,19+,21+,22+,23+,27+/m1/s1
InChIKey
GOQVHTJYELJXDQ-OKCSDTSGSA-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] 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.2716 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.27888 236.3
[M+Na]+ 570.26082 234.2
[M-H]- 546.26432 236.4
[M+NH4]+ 565.30542 240.0
[M+K]+ 586.23476 229.7
[M+H-H2O]+ 530.26886 229.7
[M+HCOO]- 592.26980 238.0
[M+CH3COO]- 606.28545 246.4
[M+Na-2H]- 568.24627 224.1
[M]+ 547.27105 236.7
[M]- 547.27215 236.7
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.