PubChemLite - Sennidin b (C30H18O10)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O

InChI

InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22+

InChIKey

JPMRHWLJLNKRTJ-SZPZYZBQSA-N

Compound name

(9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid

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]+	539.09728	219.7
[M+Na]+	561.07922	225.9
[M-H]-	537.08272	222.7
[M+NH4]+	556.12382	223.8
[M+K]+	577.05316	223.5
[M+H-H2O]+	521.08726	209.9
[M+HCOO]-	583.08820	223.6
[M+CH3COO]-	597.10385	224.4
[M+Na-2H]-	559.06467	218.8
[M]+	538.08945	220.7
[M]-	538.09055	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.09728

219.7

[M+Na]+

561.07922

225.9

[M-H]-

537.08272

222.7

[M+NH4]+

556.12382

223.8

[M+K]+

577.05316

223.5

[M+H-H2O]+

521.08726

209.9

[M+HCOO]-

583.08820

223.6

[M+CH3COO]-

597.10385

224.4

[M+Na-2H]-

559.06467

218.8

[M]+

538.08945

220.7

[M]-

538.09055

220.7

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

Sennidin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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