CID 457686

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

Structural Information

Molecular Formula
C34H33NO15
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=C(C4=C(C5=C(C=C24)C(=O)C6=C(C5=O)C=C(C=C6O)OC)O)C(=C(C(=C3)C)C(=O)NC(C)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C34H33NO15/c1-9-5-13-20(27(41)18(9)32(45)35-10(2)33(46)47)21-16(31(26(13)40)50-34-30(44)29(43)23(37)11(3)49-34)8-15-22(28(21)42)25(39)14-6-12(48-4)7-17(36)19(14)24(15)38/h5-8,10-11,23,26,29-31,34,36-37,40-44H,1-4H3,(H,35,45)(H,46,47)/t10?,11?,23?,26-,29?,30?,31-,34?/m0/s1
InChIKey
MEEBFNNONCGFEU-RZXVDTATSA-N
Compound name
2-[[(5S,6S)-1,5,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

695.185 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.19228 254.0
[M+Na]+ 718.17422 258.5
[M-H]- 694.17772 252.7
[M+NH4]+ 713.21882 256.5
[M+K]+ 734.14816 251.8
[M+H-H2O]+ 678.18226 243.9
[M+HCOO]- 740.18320 258.0
[M+CH3COO]- 754.19885 261.5
[M+Na-2H]- 716.15967 278.3
[M]+ 695.18445 272.6
[M]- 695.18555 272.6
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.