PubChemLite - Poinsettifolin b (C30H34O5)

Structural Information

Molecular Formula

SMILES

CC(=CCCC1(C=CC2=C(C=CC(=C2O1)O)/C=C/C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C)C

InChI

InChI=1S/C30H34O5/c1-19(2)7-6-17-30(5)18-16-22-21(10-14-27(33)29(22)35-30)9-13-25(31)24-12-15-26(32)23(28(24)34)11-8-20(3)4/h7-10,12-16,18,32-34H,6,11,17H2,1-5H3/b13-9+

InChIKey

MPFPWDKHTLSMIF-UKTHLTGXSA-N

Compound name

(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]prop-2-en-1-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]+	475.24791	219.8
[M+Na]+	497.22985	224.7
[M-H]-	473.23335	223.3
[M+NH4]+	492.27445	227.6
[M+K]+	513.20379	219.2
[M+H-H2O]+	457.23789	211.9
[M+HCOO]-	519.23883	229.9
[M+CH3COO]-	533.25448	236.3
[M+Na-2H]-	495.21530	214.9
[M]+	474.24008	221.9
[M]-	474.24118	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.24791

219.8

[M+Na]+

497.22985

224.7

[M-H]-

473.23335

223.3

[M+NH4]+

492.27445

227.6

[M+K]+

513.20379

219.2

[M+H-H2O]+

457.23789

211.9

[M+HCOO]-

519.23883

229.9

[M+CH3COO]-

533.25448

236.3

[M+Na-2H]-

495.21530

214.9

[M]+

474.24008

221.9

[M]-

474.24118

221.9

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

Poinsettifolin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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