PubChemLite - Ambiguine n isonitrile (C26H32N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H32N2O2/c1-8-24(6)13-12-17-22(2,3)15-10-9-11-16-19(15)20-21(28-16)23(4,5)18(29)14-25(24,27-7)26(17,20)30/h8-11,17-18,28-30H,1,12-14H2,2-6H3/t17-,18-,24+,25+,26-/m1/s1

InChIKey

KAXIDSYNDHUROH-OWINPNOJSA-N

Compound name

(9R,11S,12R,15R,16R)-12-ethenyl-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)-tetraene-9,16-diol

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]+	405.25365	210.2
[M+Na]+	427.23559	223.7
[M-H]-	403.23909	211.1
[M+NH4]+	422.28019	230.2
[M+K]+	443.20953	203.4
[M+H-H2O]+	387.24363	201.5
[M+HCOO]-	449.24457	213.7
[M+CH3COO]-	463.26022	222.9
[M+Na-2H]-	425.22104	213.9
[M]+	404.24582	201.9
[M]-	404.24692	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.25365

210.2

[M+Na]+

427.23559

223.7

[M-H]-

403.23909

211.1

[M+NH4]+

422.28019

230.2

[M+K]+

443.20953

203.4

[M+H-H2O]+

387.24363

201.5

[M+HCOO]-

449.24457

213.7

[M+CH3COO]-

463.26022

222.9

[M+Na-2H]-

425.22104

213.9

[M]+

404.24582

201.9

[M]-

404.24692

201.9

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

Ambiguine n isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe