PubChemLite - 439-66-7 (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1/C(=C/O)/C(=O)OC)NC4=CC=CC=C34

InChI

InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16,19,22,24H,8-11H2,1-2H3/b13-3-,17-12-/t16-,19-/m0/s1

InChIKey

WKWHYFHGTWZCLM-KGZWXYIYSA-N

Compound name

methyl (Z)-2-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-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]+	353.18596	185.6
[M+Na]+	375.16790	191.3
[M-H]-	351.17140	185.6
[M+NH4]+	370.21250	199.2
[M+K]+	391.14184	184.3
[M+H-H2O]+	335.17594	177.7
[M+HCOO]-	397.17688	195.0
[M+CH3COO]-	411.19253	193.1
[M+Na-2H]-	373.15335	184.8
[M]+	352.17813	181.9
[M]-	352.17923	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18596

185.6

[M+Na]+

375.16790

191.3

[M-H]-

351.17140

185.6

[M+NH4]+

370.21250

199.2

[M+K]+

391.14184

184.3

[M+H-H2O]+

335.17594

177.7

[M+HCOO]-

397.17688

195.0

[M+CH3COO]-

411.19253

193.1

[M+Na-2H]-

373.15335

184.8

[M]+

352.17813

181.9

[M]-

352.17923

181.9

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

439-66-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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