CID 457689

2-({1-[(5s,6s)-1,6,9,14-tetrahydroxy-5-(3-hydroxy-6-methyl-4-oxo-tetrahydro-pyran-2-yloxy)-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
C34H31NO14
SMILES
CC1CC(=O)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
InChI
InChI=1S/C34H31NO14/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/h5,7-9,11-12,27-28,31,34,36,40-43H,6H2,1-4H3,(H,35,44)(H,45,46)/t11?,12?,27-,28?,31-,34?/m0/s1
InChIKey
JTQQSYSXFQSPGI-JSNOXBGJSA-N
Compound name
2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-(3-hydroxy-6-methyl-4-oxooxan-2-yl)oxy-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

677.17444 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.18172 252.5
[M+Na]+ 700.16366 257.1
[M-H]- 676.16716 251.4
[M+NH4]+ 695.20826 255.0
[M+K]+ 716.13760 249.6
[M+H-H2O]+ 660.17170 241.9
[M+HCOO]- 722.17264 256.6
[M+CH3COO]- 736.18829 260.2
[M+Na-2H]- 698.14911 276.3
[M]+ 677.17389 272.0
[M]- 677.17499 272.0
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.