PubChemLite - Sophoranone (C30H36O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)C

InChI

InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1

InChIKey

IORSRBKNYXPSDO-NDEPHWFRSA-N

Compound name

(2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

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]+	461.26863	217.8
[M+Na]+	483.25057	222.3
[M-H]-	459.25407	222.4
[M+NH4]+	478.29517	225.2
[M+K]+	499.22451	216.4
[M+H-H2O]+	443.25861	209.5
[M+HCOO]-	505.25955	227.9
[M+CH3COO]-	519.27520	238.5
[M+Na-2H]-	481.23602	210.3
[M]+	460.26080	218.9
[M]-	460.26190	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.26863

217.8

[M+Na]+

483.25057

222.3

[M-H]-

459.25407

222.4

[M+NH4]+

478.29517

225.2

[M+K]+

499.22451

216.4

[M+H-H2O]+

443.25861

209.5

[M+HCOO]-

505.25955

227.9

[M+CH3COO]-

519.27520

238.5

[M+Na-2H]-

481.23602

210.3

[M]+

460.26080

218.9

[M]-

460.26190

218.9

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

Sophoranone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe