CID 10459879

Sennidin b

Structural Information

Molecular Formula
C30H18O10
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

compound 2d structure
3
Annotation Hits

11
References

24
Patents

538.09 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.