PubChemLite - Ambiguine o isonitrile (C26H29ClN2O3)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@@H](C[C@H]2[C@@]3([C@@]1([C@@H](C(=O)C(C4=C3C5=C(C2(C)C)C=CC=C5N4)(C)C)O)[N+]#[C-])O)Cl)C=C

InChI

InChI=1S/C26H29ClN2O3/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20(30)21(31)26(24,28-7)25(15,18)32/h8-11,15-16,21,29,31-32H,1,12H2,2-6H3/t15-,16-,21-,24+,25-,26+/m1/s1

InChIKey

CQNFEWJQEPWSEN-SNUJMJNFSA-N

Compound name

(10S,11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-10,16-dihydroxy-11-isocyano-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17)-tetraen-9-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]+	453.19396	216.0
[M+Na]+	475.17590	231.7
[M-H]-	451.17940	217.0
[M+NH4]+	470.22050	235.5
[M+K]+	491.14984	211.5
[M+H-H2O]+	435.18394	208.7
[M+HCOO]-	497.18488	216.3
[M+CH3COO]-	511.20053	228.9
[M+Na-2H]-	473.16135	219.3
[M]+	452.18613	210.7
[M]-	452.18723	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19396

216.0

[M+Na]+

475.17590

231.7

[M-H]-

451.17940

217.0

[M+NH4]+

470.22050

235.5

[M+K]+

491.14984

211.5

[M+H-H2O]+

435.18394

208.7

[M+HCOO]-

497.18488

216.3

[M+CH3COO]-

511.20053

228.9

[M+Na-2H]-

473.16135

219.3

[M]+

452.18613

210.7

[M]-

452.18723

210.7

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

Ambiguine o isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe