PubChemLite - Anhydrohapaloxindole m (C21H22N2OS)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@H]2C(=C3C4=C(C2(C)C)C=CC=C4NC3=O)[C@H]1N=C=S)C=C

InChI

InChI=1S/C21H22N2OS/c1-5-21(4)10-9-13-16(18(21)22-11-25)17-15-12(20(13,2)3)7-6-8-14(15)23-19(17)24/h5-8,13,18H,1,9-10H2,2-4H3,(H,23,24)/t13-,18+,21-/m0/s1

InChIKey

NQEQFUOQGBHGNH-NVMYHKGLSA-N

Compound name

(3S,4R,7R)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1,9(16),10,12-tetraen-15-one

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]+	351.15258	180.1
[M+Na]+	373.13452	190.0
[M-H]-	349.13802	183.7
[M+NH4]+	368.17912	201.9
[M+K]+	389.10846	182.1
[M+H-H2O]+	333.14256	174.0
[M+HCOO]-	395.14350	190.4
[M+CH3COO]-	409.15915	190.3
[M+Na-2H]-	371.11997	182.3
[M]+	350.14475	181.6
[M]-	350.14585	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.15258

180.1

[M+Na]+

373.13452

190.0

[M-H]-

349.13802

183.7

[M+NH4]+

368.17912

201.9

[M+K]+

389.10846

182.1

[M+H-H2O]+

333.14256

174.0

[M+HCOO]-

395.14350

190.4

[M+CH3COO]-

409.15915

190.3

[M+Na-2H]-

371.11997

182.3

[M]+

350.14475

181.6

[M]-

350.14585

181.6

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

Anhydrohapaloxindole m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe