PubChemLite - Balanocarpol (C28H22O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[C@@H]2[C@@H](C3=C4[C@H]([C@@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O)O

InChI

InChI=1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26+,27+,28-/m0/s1

InChIKey

LHUHHURKGTUZHU-QZQBRAAYSA-N

Compound name

(1R,8S,9S,16R)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9,12-tetrol

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]+	471.14385	215.0
[M+Na]+	493.12579	222.1
[M-H]-	469.12929	223.0
[M+NH4]+	488.17039	222.9
[M+K]+	509.09973	222.5
[M+H-H2O]+	453.13383	210.0
[M+HCOO]-	515.13477	223.7
[M+CH3COO]-	529.15042	222.0
[M+Na-2H]-	491.11124	214.1
[M]+	470.13602	213.9
[M]-	470.13712	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.14385

215.0

[M+Na]+

493.12579

222.1

[M-H]-

469.12929

223.0

[M+NH4]+

488.17039

222.9

[M+K]+

509.09973

222.5

[M+H-H2O]+

453.13383

210.0

[M+HCOO]-

515.13477

223.7

[M+CH3COO]-

529.15042

222.0

[M+Na-2H]-

491.11124

214.1

[M]+

470.13602

213.9

[M]-

470.13712

213.9

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

Balanocarpol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe