PubChemLite - Anhydrohapaloxindole b (C21H21ClN2OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21ClN2OS/c1-5-21(4)14(22)9-12-16(18(21)23-10-26)17-15-11(20(12,2)3)7-6-8-13(15)24-19(17)25/h5-8,12,14,18H,1,9H2,2-4H3,(H,24,25)/t12-,14+,18+,21-/m0/s1

InChIKey

POWOOZMDXKYYOK-FWKFCYAVSA-N

Compound name

(3R,4R,5R,7R)-5-chloro-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]+	385.11360	187.4
[M+Na]+	407.09554	198.6
[M-H]-	383.09904	191.2
[M+NH4]+	402.14014	208.9
[M+K]+	423.06948	189.5
[M+H-H2O]+	367.10358	182.4
[M+HCOO]-	429.10452	193.2
[M+CH3COO]-	443.12017	197.4
[M+Na-2H]-	405.08099	188.5
[M]+	384.10577	191.3
[M]-	384.10687	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.11360

187.4

[M+Na]+

407.09554

198.6

[M-H]-

383.09904

191.2

[M+NH4]+

402.14014

208.9

[M+K]+

423.06948

189.5

[M+H-H2O]+

367.10358

182.4

[M+HCOO]-

429.10452

193.2

[M+CH3COO]-

443.12017

197.4

[M+Na-2H]-

405.08099

188.5

[M]+

384.10577

191.3

[M]-

384.10687

191.3

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

Anhydrohapaloxindole b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe