CID 461580

Bmy-28962

Structural Information

Molecular Formula
C28H23NO12
SMILES
CC1=CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]2O)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)O)C(=C1C(=O)N[C@H](CO)C(=O)O)O
InChI
InChI=1S/C28H23NO12/c1-8-3-10-18(25(36)16(8)27(38)29-14(7-30)28(39)40)19-12(24(35)23(10)34)6-13-20(26(19)37)22(33)11-4-9(41-2)5-15(31)17(11)21(13)32/h3-6,14,23-24,30-31,34-37H,7H2,1-2H3,(H,29,38)(H,39,40)/t14-,23+,24+/m1/s1
InChIKey
WKKOEIKVBMLJQH-HMCSHOMXSA-N
Compound name
(2R)-3-hydroxy-2-[[(5S,6S)-1,5,6,9,14-pentahydroxy-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

565.122 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.12928 227.5
[M+Na]+ 588.11122 233.1
[M-H]- 564.11472 225.9
[M+NH4]+ 583.15582 230.2
[M+K]+ 604.08516 225.7
[M+H-H2O]+ 548.11926 214.8
[M+HCOO]- 610.12020 232.3
[M+CH3COO]- 624.13585 258.5
[M+Na-2H]- 586.09667 249.6
[M]+ 565.12145 246.7
[M]- 565.12255 246.7
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.