PubChemLite - 4-hydroxyrottlerin (C30H28O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=C(C=C4)O)O)O

InChI

InChI=1S/C30H28O9/c1-14-24(34)19(27(37)22(15(2)31)25(14)35)13-20-26(36)18-11-12-30(3,4)39-29(18)23(28(20)38)21(33)10-7-16-5-8-17(32)9-6-16/h5-12,32,34-38H,13H2,1-4H3/b10-7+

InChIKey

VBFAFCWNQAXIRN-JXMROGBWSA-N

Compound name

(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)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]+	533.18062	228.4
[M+Na]+	555.16256	235.5
[M-H]-	531.16606	233.2
[M+NH4]+	550.20716	231.7
[M+K]+	571.13650	233.1
[M+H-H2O]+	515.17060	219.5
[M+HCOO]-	577.17154	236.0
[M+CH3COO]-	591.18719	245.6
[M+Na-2H]-	553.14801	223.4
[M]+	532.17279	232.2
[M]-	532.17389	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.18062

228.4

[M+Na]+

555.16256

235.5

[M-H]-

531.16606

233.2

[M+NH4]+

550.20716

231.7

[M+K]+

571.13650

233.1

[M+H-H2O]+

515.17060

219.5

[M+HCOO]-

577.17154

236.0

[M+CH3COO]-

591.18719

245.6

[M+Na-2H]-

553.14801

223.4

[M]+

532.17279

232.2

[M]-

532.17389

232.2

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

4-hydroxyrottlerin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe