CID 5321000

Methyl (e)-2-[(6'r,7's)-6'-ethyl-4-hydroxy-2-oxospiro[1h-indole-3,1'-3,5,6,7,8,8a-hexahydro-2h-indolizine]-7'-yl]-3-methoxyprop-2-enoate

Structural Information

Molecular Formula
C22H28N2O5
SMILES
CC[C@H]1CN2CCC3(C2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=C(C=CC=C4O)NC3=O
InChI
InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14-,18?,22?/m0/s1
InChIKey
IXWWTVSMMIIIFZ-LWWKTLCYSA-N
Compound name
methyl (E)-2-[(6'R,7'S)-6'-ethyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.19983 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20711 198.0
[M+Na]+ 423.18905 203.2
[M-H]- 399.19255 199.6
[M+NH4]+ 418.23365 212.8
[M+K]+ 439.16299 198.1
[M+H-H2O]+ 383.19709 191.6
[M+HCOO]- 445.19803 206.9
[M+CH3COO]- 459.21368 218.4
[M+Na-2H]- 421.17450 193.2
[M]+ 400.19928 196.0
[M]- 400.20038 196.0
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.