PubChemLite - Ambiguine d isonitrile (C26H29ClN2O3)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@@H](C[C@H]2[C@@]3([C@@]1([C@@H]4[C@@H](O4)C(C5=NC6=CC=CC(=C6[C@@]53O)C2(C)C)(C)C)[N+]#[C-])O)Cl)C=C

InChI

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

InChIKey

BEUWKFSFCQGVEY-QJQSJIDVSA-N

Compound name

(1R,3R,4R,5R,6R,8S,18R,19S)-3-chloro-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10,12,14,16-tetraene-18,19-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]+	453.19396	197.6
[M+Na]+	475.17590	217.4
[M-H]-	451.17940	202.0
[M+NH4]+	470.22050	215.5
[M+K]+	491.14984	197.6
[M+H-H2O]+	435.18394	192.8
[M+HCOO]-	497.18488	196.4
[M+CH3COO]-	511.20053	232.0
[M+Na-2H]-	473.16135	205.1
[M]+	452.18613	198.7
[M]-	452.18723	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19396

197.6

[M+Na]+

475.17590

217.4

[M-H]-

451.17940

202.0

[M+NH4]+

470.22050

215.5

[M+K]+

491.14984

197.6

[M+H-H2O]+

435.18394

192.8

[M+HCOO]-

497.18488

196.4

[M+CH3COO]-

511.20053

232.0

[M+Na-2H]-

473.16135

205.1

[M]+

452.18613

198.7

[M]-

452.18723

198.7

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

Ambiguine d isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe