PubChemLite - Lupiniol b (C25H28O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)O)CC(C(=C)C)O)C

InChI

InChI=1S/C25H28O6/c1-13(2)5-7-17-20(28)11-21(29)24-22(30)12-23(31-25(17)24)15-6-8-18(26)16(9-15)10-19(27)14(3)4/h5-6,8-9,11,19,23,26-29H,3,7,10,12H2,1-2,4H3/t19?,23-/m0/s1

InChIKey

ZIFOBFDMFABKAN-BVHINDKJSA-N

Compound name

(2S)-5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-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]+	425.19588	203.0
[M+Na]+	447.17782	207.9
[M-H]-	423.18132	205.7
[M+NH4]+	442.22242	210.2
[M+K]+	463.15176	203.9
[M+H-H2O]+	407.18586	195.5
[M+HCOO]-	469.18680	211.9
[M+CH3COO]-	483.20245	226.4
[M+Na-2H]-	445.16327	197.6
[M]+	424.18805	202.7
[M]-	424.18915	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

203.0

[M+Na]+

447.17782

207.9

[M-H]-

423.18132

205.7

[M+NH4]+

442.22242

210.2

[M+K]+

463.15176

203.9

[M+H-H2O]+

407.18586

195.5

[M+HCOO]-

469.18680

211.9

[M+CH3COO]-

483.20245

226.4

[M+Na-2H]-

445.16327

197.6

[M]+

424.18805

202.7

[M]-

424.18915

202.7

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

Lupiniol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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