CID 115362

116521-53-0

Structural Information

Molecular Formula
C34H37FO15
SMILES
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CCCCCC(=O)O)O)F)O)O
InChI
InChI=1S/C34H37FO15/c1-14-27(40)32(45)26(35)33(49-14)50-18-12-34(46,19(36)13-48-21(39)10-5-3-4-9-20(37)38)11-16-23(18)31(44)25-24(29(16)42)28(41)15-7-6-8-17(47-2)22(15)30(25)43/h6-8,14,18,26-27,32-33,40,42,44-46H,3-5,9-13H2,1-2H3,(H,37,38)/t14-,18-,26+,27+,32-,33-,34-/m0/s1
InChIKey
PQMIPLRIRFVQJZ-QBYYVRQOSA-N
Compound name
7-[2-[(2S,4S)-4-[(2R,3R,4R,5S,6S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

287
Patents

704.2117 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.21898 251.6
[M+Na]+ 727.20092 255.0
[M-H]- 703.20442 249.5
[M+NH4]+ 722.24552 252.9
[M+K]+ 743.17486 245.4
[M+H-H2O]+ 687.20896 239.9
[M+HCOO]- 749.20990 254.6
[M+CH3COO]- 763.22555 280.3
[M+Na-2H]- 725.18637 273.7
[M]+ 704.21115 263.5
[M]- 704.21225 263.5
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

patents stripe