CID 457693

2-({5-[5-fluoro-3-hydroxy-6-methyl-4-(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
C39H40FNO18
SMILES
CC1C(C(C(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)O)OC7C(C(C(CO7)O)O)O)F
InChI
InChI=1S/C39H40FNO18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-51H,9H2,1-4H3,(H,41,52)(H,53,54)/t11?,12?,19?,25?,28-,29?,32?,33?,34-,35?,38?,39?/m0/s1
InChIKey
OBZQUSZWZAXBBJ-XWIFXULISA-N
Compound name
2-[[(5S,6S)-5-[5-fluoro-3-hydroxy-6-methyl-4-(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

829.22296 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.23024 280.0
[M+Na]+ 852.21218 283.6
[M-H]- 828.21568 279.0
[M+NH4]+ 847.25678 282.3
[M+K]+ 868.18612 277.8
[M+H-H2O]+ 812.22022 272.5
[M+HCOO]- 874.22116 283.3
[M+CH3COO]- 888.23681 286.2
[M+Na-2H]- 850.19763 306.1
[M]+ 829.22241 297.7
[M]- 829.22351 297.7
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.