PubChemLite - Ambiguine b isonitrile (C26H31ClN2O)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@@H](C[C@H]2[C@]([C@H]1[N+]#[C-])(C3=C(NC4=CC=CC(=C43)C2(C)C)C(C)(C)C=C)O)Cl)C=C

InChI

InChI=1S/C26H31ClN2O/c1-9-23(3,4)21-20-19-15(12-11-13-16(19)29-21)24(5,6)17-14-18(27)25(7,10-2)22(28-8)26(17,20)30/h9-13,17-18,22,29-30H,1-2,14H2,3-7H3/t17-,18-,22+,25+,26-/m1/s1

InChIKey

XNSXDDHLEKKURV-PJYKFWTKSA-N

Compound name

(2R,3S,4R,5R,7R)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-2-ol

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]+	423.21978	215.8
[M+Na]+	445.20172	228.9
[M-H]-	421.20522	215.8
[M+NH4]+	440.24632	233.2
[M+K]+	461.17566	208.6
[M+H-H2O]+	405.20976	209.0
[M+HCOO]-	467.21070	217.6
[M+CH3COO]-	481.22635	225.5
[M+Na-2H]-	443.18717	217.8
[M]+	422.21195	209.6
[M]-	422.21305	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21978

215.8

[M+Na]+

445.20172

228.9

[M-H]-

421.20522

215.8

[M+NH4]+

440.24632

233.2

[M+K]+

461.17566

208.6

[M+H-H2O]+

405.20976

209.0

[M+HCOO]-

467.21070

217.6

[M+CH3COO]-

481.22635

225.5

[M+Na-2H]-

443.18717

217.8

[M]+

422.21195

209.6

[M]-

422.21305

209.6

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

Ambiguine b isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe