PubChemLite - Ambiguine g nitrile (C26H27ClN2)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@@H](C[C@H]2C3=C1C=C(C(C4=C3C5=C(C2(C)C)C=CC=C5N4)(C)C)C#N)Cl)C=C

InChI

InChI=1S/C26H27ClN2/c1-7-26(6)17-11-14(13-28)24(2,3)23-22-20(17)16(12-19(26)27)25(4,5)15-9-8-10-18(29-23)21(15)22/h7-11,16,19,29H,1,12H2,2-6H3/t16-,19+,26+/m0/s1

InChIKey

HFHQOKOLRORURO-KGVVXCLESA-N

Compound name

(12R,13R,15R)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaene-9-carbonitrile

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]+	403.19356	205.5
[M+Na]+	425.17550	222.6
[M-H]-	401.17900	209.7
[M+NH4]+	420.22010	226.0
[M+K]+	441.14944	206.9
[M+H-H2O]+	385.18354	193.2
[M+HCOO]-	447.18448	211.2
[M+CH3COO]-	461.20013	213.8
[M+Na-2H]-	423.16095	206.9
[M]+	402.18573	203.8
[M]-	402.18683	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.19356

205.5

[M+Na]+

425.17550

222.6

[M-H]-

401.17900

209.7

[M+NH4]+

420.22010

226.0

[M+K]+

441.14944

206.9

[M+H-H2O]+

385.18354

193.2

[M+HCOO]-

447.18448

211.2

[M+CH3COO]-

461.20013

213.8

[M+Na-2H]-

423.16095

206.9

[M]+

402.18573

203.8

[M]-

402.18683

203.8

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

Ambiguine g nitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe