PubChemLite - Cararosinol d (C28H22O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC(=C(C=C5)O)O)C6=C2C(=CC(=C6)O)O)O)O

InChI

InChI=1S/C28H22O8/c29-13-7-15-25(21(35)9-13)23(11-1-3-17(31)19(33)5-11)27-16-8-14(30)10-22(36)26(16)24(28(15)27)12-2-4-18(32)20(34)6-12/h1-10,23-24,27-36H/t23-,24-,27+,28+/m1/s1

InChIKey

OUDYWAFAPCRIEI-ZBVBGGFBSA-N

Compound name

(4bR,5R,9bR,10R)-5,10-bis(3,4-dihydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-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]+	487.13875	210.4
[M+Na]+	509.12069	218.4
[M-H]-	485.12419	215.7
[M+NH4]+	504.16529	219.5
[M+K]+	525.09463	213.0
[M+H-H2O]+	469.12873	205.3
[M+HCOO]-	531.12967	218.7
[M+CH3COO]-	545.14532	217.3
[M+Na-2H]-	507.10614	206.3
[M]+	486.13092	211.1
[M]-	486.13202	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.13875

210.4

[M+Na]+

509.12069

218.4

[M-H]-

485.12419

215.7

[M+NH4]+

504.16529

219.5

[M+K]+

525.09463

213.0

[M+H-H2O]+

469.12873

205.3

[M+HCOO]-

531.12967

218.7

[M+CH3COO]-

545.14532

217.3

[M+Na-2H]-

507.10614

206.3

[M]+

486.13092

211.1

[M]-

486.13202

211.1

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

Cararosinol d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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