CID 164575951

3'-dehydrocarminate

Structural Information

Molecular Formula
C22H18O13
SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@H]4[C@@H](C(=O)[C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C22H18O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,20-21,23-24,26,28-30,32H,3H2,1H3,(H,33,34)/t7-,14-,20-,21+/m1/s1
InChIKey
DZLXWZXWMQZUAN-NDYUPKPWSA-N
Compound name
7-[(2S,3S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.07474 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.08202 209.4
[M+Na]+ 513.06396 213.9
[M-H]- 489.06746 205.6
[M+NH4]+ 508.10856 210.9
[M+K]+ 529.03790 207.5
[M+H-H2O]+ 473.07200 199.0
[M+HCOO]- 535.07294 213.4
[M+CH3COO]- 549.08859 238.7
[M+Na-2H]- 511.04941 231.0
[M]+ 490.07419 218.3
[M]- 490.07529 218.3
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.