PubChemLite - 5,8-ethenofluoreno[9',1':2,3,4]oxacyclododecino[6,7-c]pyrrole-1,3,17(2h,4h,10h)-trione, 16-ethenyl-3a,9a,9b,11,12,13,13a,13b,16,16a,16b,17a-dodecahydro-12-methyl- (C28H31NO4)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C1)C3C=CC(C4C3C2OC5=CC=C(CC6C(C4=O)C(=O)NC6=O)C=C5)C=C

InChI

InChI=1S/C28H31NO4/c1-3-16-7-11-18-20-12-14(2)4-10-19(20)26-23(18)22(16)25(30)24-21(27(31)29-28(24)32)13-15-5-8-17(33-26)9-6-15/h3,5-9,11,14,16,18-24,26H,1,4,10,12-13H2,2H3,(H,29,31,32)

InChIKey

ZEHNBMLTLKOFTM-UHFFFAOYSA-N

Compound name

13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione

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]+	446.23258	196.8
[M+Na]+	468.21452	195.8
[M-H]-	444.21802	186.9
[M+NH4]+	463.25912	208.3
[M+K]+	484.18846	192.5
[M+H-H2O]+	428.22256	195.9
[M+HCOO]-	490.22350	191.5
[M+CH3COO]-	504.23915	198.2
[M+Na-2H]-	466.19997	192.9
[M]+	445.22475	192.2
[M]-	445.22585	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.23258

196.8

[M+Na]+

468.21452

195.8

[M-H]-

444.21802

186.9

[M+NH4]+

463.25912

208.3

[M+K]+

484.18846

192.5

[M+H-H2O]+

428.22256

195.9

[M+HCOO]-

490.22350

191.5

[M+CH3COO]-

504.23915

198.2

[M+Na-2H]-

466.19997

192.9

[M]+

445.22475

192.2

[M]-

445.22585

192.2

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

5,8-ethenofluoreno[9',1':2,3,4]oxacyclododecino[6,7-c]pyrrole-1,3,17(2h,4h,10h)-trione, 16-ethenyl-3a,9a,9b,11,12,13,13a,13b,16,16a,16b,17a-dodecahydro-12-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe