PubChemLite - Anhydrohapaloxindole a (C21H21ClN2O)

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]1[N+]#[C-])Cl)C=C

InChI

InChI=1S/C21H21ClN2O/c1-6-21(4)14(22)10-12-16(18(21)23-5)17-15-11(20(12,2)3)8-7-9-13(15)24-19(17)25/h6-9,12,14,18H,1,10H2,2-4H3,(H,24,25)/t12-,14+,18-,21-/m0/s1

InChIKey

ZHHYANZIARLNFJ-KEWKWHHGSA-N

Compound name

(3S,4R,5R,7R)-5-chloro-4-ethenyl-3-isocyano-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]+	353.14153	192.8
[M+Na]+	375.12347	206.2
[M-H]-	351.12697	193.8
[M+NH4]+	370.16807	211.4
[M+K]+	391.09741	186.9
[M+H-H2O]+	335.13151	185.4
[M+HCOO]-	397.13245	197.6
[M+CH3COO]-	411.14810	215.0
[M+Na-2H]-	373.10892	194.3
[M]+	352.13370	185.3
[M]-	352.13480	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.14153

192.8

[M+Na]+

375.12347

206.2

[M-H]-

351.12697

193.8

[M+NH4]+

370.16807

211.4

[M+K]+

391.09741

186.9

[M+H-H2O]+

335.13151

185.4

[M+HCOO]-

397.13245

197.6

[M+CH3COO]-

411.14810

215.0

[M+Na-2H]-

373.10892

194.3

[M]+

352.13370

185.3

[M]-

352.13480

185.3

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

Anhydrohapaloxindole a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe