CID 461696

153619-36-4

Structural Information

Molecular Formula
C39H40FNO19
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NCC(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OCCF)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI
InChI=1S/C39H40FNO19/c1-11-5-17-24(31(51)21(11)37(55)41-9-20(44)45)23-15(8-16-25(32(23)52)28(48)14-6-13(56-4-3-40)7-18(42)22(14)27(16)47)29(49)35(17)59-39-34(54)36(26(46)12(2)58-39)60-38-33(53)30(50)19(43)10-57-38/h5-8,12,19,26,29-30,33-36,38-39,42-43,46,49-54H,3-4,9-10H2,1-2H3,(H,41,55)(H,44,45)/t12-,19-,26+,29+,30+,33-,34-,35+,36+,38+,39+/m1/s1
InChIKey
PFIBNGKCPGAJCL-PCAYTWTGSA-N
Compound name
2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-(2-fluoroethoxy)-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

845.21783 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.22511 279.6
[M+Na]+ 868.20705 283.2
[M-H]- 844.21055 277.7
[M+NH4]+ 863.25165 281.6
[M+K]+ 884.18099 278.1
[M+H-H2O]+ 828.21509 272.7
[M+HCOO]- 890.21603 282.6
[M+CH3COO]- 904.23168 285.5
[M+Na-2H]- 866.19250 305.0
[M]+ 845.21728 294.4
[M]- 845.21838 294.4
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.