PubChemLite - Serpentine (C21H21N2O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4

InChI

InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1

InChIKey

WYTGDNHDOZPMIW-VBNZEHGJSA-O

Compound name

methyl (15R,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate

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]+	350.16248	180.3
[M+Na]+	372.14442	197.3
[M+NH4]+	367.18902	190.2
[M+K]+	388.11836	191.9
[M-H]-	348.14792	186.1
[M+Na-2H]-	370.12987	183.8
[M]+	349.15465	184.9
[M]-	349.15575	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.16248

180.3

[M+Na]+

372.14442

197.3

[M+NH4]+

367.18902

190.2

[M+K]+

388.11836

191.9

[M-H]-

348.14792

186.1

[M+Na-2H]-

370.12987

183.8

[M]+

349.15465

184.9

[M]-

349.15575

184.9

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

Serpentine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe