PubChemLite - Macrophomene (C30H48)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC/C(=C/CC/C(=C/[C@@H]2[C@H](C2(C)C)CC/C(=C/CC/C(=C/CC1)/C)/C)/C)/C

InChI

InChI=1S/C30H48/c1-23-12-8-14-24(2)16-10-18-26(4)20-21-28-29(30(28,6)7)22-27(5)19-11-17-25(3)15-9-13-23/h13-14,17-18,22,28-29H,8-12,15-16,19-21H2,1-7H3/b23-13+,24-14+,25-17+,26-18+,27-22+/t28-,29-/m1/s1

InChIKey

RHBWEVCRGQZVST-SGDJXXCCSA-N

Compound name

(1R,2E,6E,10E,14E,18E,22R)-3,7,11,15,19,23,23-heptamethylbicyclo[20.1.0]tricosa-2,6,10,14,18-pentaene

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]+	409.38288	194.3
[M+Na]+	431.36482	200.1
[M-H]-	407.36832	199.7
[M+NH4]+	426.40942	201.5
[M+K]+	447.33876	197.2
[M+H-H2O]+	391.37286	192.6
[M+HCOO]-	453.37380	207.9
[M+CH3COO]-	467.38945	222.7
[M+Na-2H]-	429.35027	190.5
[M]+	408.37505	190.6
[M]-	408.37615	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.38288

194.3

[M+Na]+

431.36482

200.1

[M-H]-

407.36832

199.7

[M+NH4]+

426.40942

201.5

[M+K]+

447.33876

197.2

[M+H-H2O]+

391.37286

192.6

[M+HCOO]-

453.37380

207.9

[M+CH3COO]-

467.38945

222.7

[M+Na-2H]-

429.35027

190.5

[M]+

408.37505

190.6

[M]-

408.37615

190.6

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

Macrophomene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe