CID 170855419

Np-007382

Structural Information

Molecular Formula
C31H32O12
SMILES
C[C@@H]1[C@H]2[C@@H](CC(O1)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC(=C5O)C[C@](C)(CC(=O)O)O)O)O[C@H]6CC(=O)[C@@H](O[C@H]6O2)C
InChI
InChI=1S/C31H32O12/c1-12-18(32)8-21-30(41-12)43-29-13(2)40-19(9-20(29)42-21)15-6-7-17-24(26(15)36)28(38)16-5-4-14(25(35)23(16)27(17)37)10-31(3,39)11-22(33)34/h4-7,12-13,19-21,29-30,35-36,39H,8-11H2,1-3H3,(H,33,34)/t12-,13+,19?,20+,21-,29-,30-,31+/m0/s1
InChIKey
LOVVVDDAKZKPHZ-RBKINFRUSA-N
Compound name
(3R)-4-[6-[(1S,3R,5S,8S,10R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.1894 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.19668 241.1
[M+Na]+ 619.17862 242.5
[M-H]- 595.18212 236.2
[M+NH4]+ 614.22322 241.9
[M+K]+ 635.15256 239.6
[M+H-H2O]+ 579.18666 229.1
[M+HCOO]- 641.18760 243.9
[M+CH3COO]- 655.20325 265.7
[M+Na-2H]- 617.16407 262.7
[M]+ 596.18885 251.9
[M]- 596.18995 251.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.