PubChemLite - Kazinol e (C30H38O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C(C=C1[C@@H]2CCC3=CC(=C(C=C3O2)O)C(C)(C)C=C)O)O)CC=C(C)C)C

InChI

InChI=1S/C30H38O4/c1-8-30(6,7)24-15-20-11-14-27(34-28(20)17-25(24)31)23-16-26(32)29(33)22(13-10-19(4)5)21(23)12-9-18(2)3/h8-10,15-17,27,31-33H,1,11-14H2,2-7H3/t27-/m0/s1

InChIKey

RPBKTSQYNACKIG-MHZLTWQESA-N

Compound name

5-[(2S)-7-hydroxy-6-(2-methylbut-3-en-2-yl)-3,4-dihydro-2H-chromen-2-yl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol

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]+	463.28428	218.6
[M+Na]+	485.26622	222.9
[M-H]-	461.26972	221.9
[M+NH4]+	480.31082	225.4
[M+K]+	501.24016	217.1
[M+H-H2O]+	445.27426	211.0
[M+HCOO]-	507.27520	226.4
[M+CH3COO]-	521.29085	237.2
[M+Na-2H]-	483.25167	213.0
[M]+	462.27645	218.8
[M]-	462.27755	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.28428

218.6

[M+Na]+

485.26622

222.9

[M-H]-

461.26972

221.9

[M+NH4]+

480.31082

225.4

[M+K]+

501.24016

217.1

[M+H-H2O]+

445.27426

211.0

[M+HCOO]-

507.27520

226.4

[M+CH3COO]-

521.29085

237.2

[M+Na-2H]-

483.25167

213.0

[M]+

462.27645

218.8

[M]-

462.27755

218.8

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

Kazinol e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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