CID 461689

148677-13-8

Structural Information

Molecular Formula
C37H39NO17
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC
InChI
InChI=1S/C37H39NO17/c1-10-5-16-22(29(45)19(10)35(49)50)21-14(8-15-23(30(21)46)26(42)13-6-12(51-4)7-17(39)20(13)25(15)41)27(43)33(16)54-37-32(48)34(24(38-3)11(2)53-37)55-36-31(47)28(44)18(40)9-52-36/h5-8,11,18,24,27-28,31-34,36-40,43-48H,9H2,1-4H3,(H,49,50)/t11-,18-,24+,27+,28+,31-,32-,33+,34+,36+,37+/m1/s1
InChIKey
DPFFHHPZJKXFCU-KTAYBSJASA-N
Compound name
(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

769.2218 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.22908 266.8
[M+Na]+ 792.21102 271.3
[M-H]- 768.21452 264.0
[M+NH4]+ 787.25562 269.0
[M+K]+ 808.18496 266.3
[M+H-H2O]+ 752.21906 260.3
[M+HCOO]- 814.22000 270.3
[M+CH3COO]- 828.23565 273.5
[M+Na-2H]- 790.19647 292.0
[M]+ 769.22125 282.0
[M]- 769.22235 282.0
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.