Schembl30612525 (C23H31FN2O5)

Structural Information

Molecular Formula

SMILES

CCC1CN2CCC3(C(C2CC1/C(=C\OC)/C(=O)OC)NC4=C3C(=C(C=C4)F)OC)O

InChI

InChI=1S/C23H31FN2O5/c1-5-13-11-26-9-8-23(28)19-17(7-6-16(24)20(19)30-3)25-21(23)18(26)10-14(13)15(12-29-2)22(27)31-4/h6-7,12-14,18,21,25,28H,5,8-11H2,1-4H3/b15-12+

InChIKey

DKMVCOVCNPWGTO-NTCAYCPXSA-N

Compound name

methyl (E)-2-(3-ethyl-9-fluoro-7a-hydroxy-8-methoxy-2,3,4,6,7,12,12a,12b-octahydro-1H-indolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.228976	205.8
[M+Na]+	457.210918	210.6
[M-H]-	433.214424	203.9
[M+NH4]+	452.255523	218.2
[M+K]+	473.184858	205.5
[M+H-H2O]+	417.218960	197.5
[M+HCOO]-	479.219901	210.4
[M+CH3COO]-	493.235551	227.6
[M+Na-2H]-	455.196366	202.0
[M]+	434.22115142	203.8
[M]-	434.22224858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.228976

205.8

[M+Na]+

457.210918

210.6

[M-H]-

433.214424

203.9

[M+NH4]+

452.255523

218.2

[M+K]+

473.184858

205.5

[M+H-H2O]+

417.218960

197.5

[M+HCOO]-

479.219901

210.4

[M+CH3COO]-

493.235551

227.6

[M+Na-2H]-

455.196366

202.0

[M]+

434.22115142

203.8

[M]-

434.22224858

203.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl30612525

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe