PubChemLite - Ambiguine e isonitrile (C26H29ClN2O2)

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=C3C6=C(C2(C)C)C=CC=C6N5)(C)C)[N+]#[C-])O)Cl)C=C

InChI

InChI=1S/C26H29ClN2O2/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)20-21(31-20)26(24,28-7)25(15,18)30/h8-11,15-16,20-21,29-30H,1,12H2,2-6H3/t15-,16-,20-,21+,24+,25-,26+/m1/s1

InChIKey

LYCKQMCCONKVPQ-CXGOSFSJSA-N

Compound name

(1R,3R,4R,5R,6R,8S,19R)-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(18),12,14,16-tetraen-19-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]+	437.19902	197.3
[M+Na]+	459.18096	217.1
[M-H]-	435.18446	201.6
[M+NH4]+	454.22556	214.4
[M+K]+	475.15490	196.8
[M+H-H2O]+	419.18900	192.2
[M+HCOO]-	481.18994	197.4
[M+CH3COO]-	495.20559	230.2
[M+Na-2H]-	457.16641	203.9
[M]+	436.19119	197.5
[M]-	436.19229	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.19902

197.3

[M+Na]+

459.18096

217.1

[M-H]-

435.18446

201.6

[M+NH4]+

454.22556

214.4

[M+K]+

475.15490

196.8

[M+H-H2O]+

419.18900

192.2

[M+HCOO]-

481.18994

197.4

[M+CH3COO]-

495.20559

230.2

[M+Na-2H]-

457.16641

203.9

[M]+

436.19119

197.5

[M]-

436.19229

197.5

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

Ambiguine e isonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe