CID 457694

2-({5-[5-fluoro-6-methyl-3-(3,4,5-trihydroxy-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydro-benzo[a]naphthacene-2-carbonyl}-amino)-propionic acid

Structural Information

Molecular Formula
C39H40FNO17
SMILES
CC1C(CC(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)OC7C(C(C(CO7)O)O)O)F
InChI
InChI=1S/C39H40FNO17/c1-11-5-18-26(32(48)23(11)36(51)41-12(2)37(52)53)25-16(8-17-27(33(25)49)29(45)15-6-14(54-4)7-20(42)24(15)28(17)44)30(46)35(18)58-38-22(9-19(40)13(3)56-38)57-39-34(50)31(47)21(43)10-55-39/h5-8,12-13,19,21-22,30-31,34-35,38-39,42-43,46-50H,9-10H2,1-4H3,(H,41,51)(H,52,53)/t12?,13?,19?,21?,22?,30-,31?,34?,35-,38?,39?/m0/s1
InChIKey
AXLWVIZCQHXHJE-KVYGKBGHSA-N
Compound name
2-[[(5S,6S)-5-[5-fluoro-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

813.228 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.23528 278.2
[M+Na]+ 836.21722 281.8
[M-H]- 812.22072 277.0
[M+NH4]+ 831.26182 280.5
[M+K]+ 852.19116 275.9
[M+H-H2O]+ 796.22526 270.1
[M+HCOO]- 858.22620 281.5
[M+CH3COO]- 872.24185 284.5
[M+Na-2H]- 834.20267 304.0
[M]+ 813.22745 296.6
[M]- 813.22855 296.6
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.