CID 457690

2-({1-[(5s,6s)-5-(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
C34H33NO14
SMILES
CC1CC(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
InChI
InChI=1S/C34H33NO14/c1-10-5-17-23(29(42)20(10)32(44)35-12(3)33(45)46)22-15(27(40)31(17)49-34-28(41)19(37)6-11(2)48-34)9-16-24(30(22)43)26(39)14-7-13(47-4)8-18(36)21(14)25(16)38/h5,7-9,11-12,19,27-28,31,34,36-37,40-43H,6H2,1-4H3,(H,35,44)(H,45,46)/t11?,12?,19?,27-,28?,31-,34?/m0/s1
InChIKey
FLLAOUAJHSDWHM-CHPJJRTNSA-N
Compound name
2-[[(5S,6S)-5-(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

679.1901 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.19738 252.2
[M+Na]+ 702.17932 256.9
[M-H]- 678.18282 250.8
[M+NH4]+ 697.22392 254.7
[M+K]+ 718.15326 250.0
[M+H-H2O]+ 662.18736 241.6
[M+HCOO]- 724.18830 256.3
[M+CH3COO]- 738.20395 259.9
[M+Na-2H]- 700.16477 276.3
[M]+ 679.18955 271.6
[M]- 679.19065 271.6
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.