PubChemLite - Rottlerin (C30H28O8)

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=CC=C4)O)O

InChI

InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+

InChIKey

DEZFNHCVIZBHBI-ZHACJKMWSA-N

Compound name

(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-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]+	517.18568	225.3
[M+Na]+	539.16762	238.7
[M+NH4]+	534.21222	229.4
[M+K]+	555.14156	232.2
[M-H]-	515.17112	229.2
[M+Na-2H]-	537.15307	228.9
[M]+	516.17785	228.3
[M]-	516.17895	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.18568

225.3

[M+Na]+

539.16762

238.7

[M+NH4]+

534.21222

229.4

[M+K]+

555.14156

232.2

[M-H]-

515.17112

229.2

[M+Na-2H]-

537.15307

228.9

[M]+

516.17785

228.3

[M]-

516.17895

228.3

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

Rottlerin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe