CID 457691

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

Structural Information

Molecular Formula
C34H32FNO14
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)O)F
InChI
InChI=1S/C34H32FNO14/c1-9-5-16-21(27(41)18(9)32(45)36-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(35)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(37)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,37,40-44H,1-4H3,(H,36,45)(H,46,47)/t10?,11?,23?,26-,29?,30?,31-,34?/m0/s1
InChIKey
MPABOGDPBSTRPK-RZXVDTATSA-N
Compound name
2-[[(5S,6S)-5-(5-fluoro-3,4-dihydroxy-6-methyloxan-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

697.18066 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.18794 257.0
[M+Na]+ 720.16988 261.9
[M-H]- 696.17338 255.8
[M+NH4]+ 715.21448 259.6
[M+K]+ 736.14382 254.5
[M+H-H2O]+ 680.17792 246.7
[M+HCOO]- 742.17886 261.1
[M+CH3COO]- 756.19451 264.6
[M+Na-2H]- 718.15533 281.3
[M]+ 697.18011 276.6
[M]- 697.18121 276.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.