CID 461673

148677-02-5

Structural Information

Molecular Formula
C40H45N3O18
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)N[C@H](CN)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/C40H45N3O18/c1-11-5-17-24(31(50)21(11)37(54)43-18(9-41)38(55)56)23-15(8-16-25(32(23)51)28(47)14-6-13(57-4)7-19(44)22(14)27(16)46)29(48)35(17)60-40-34(53)36(26(42-3)12(2)59-40)61-39-33(52)30(49)20(45)10-58-39/h5-8,12,18,20,26,29-30,33-36,39-40,42,44-45,48-53H,9-10,41H2,1-4H3,(H,43,54)(H,55,56)/t12-,18-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1
InChIKey
PHIULQCTXKFSLD-FXQYFLPCSA-N
Compound name
(2R)-3-amino-2-[[(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-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

855.26984 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.27712 284.3
[M+Na]+ 878.25906 287.0
[M-H]- 854.26256 283.0
[M+NH4]+ 873.30366 286.5
[M+K]+ 894.23300 284.5
[M+H-H2O]+ 838.26710 276.4
[M+HCOO]- 900.26804 287.3
[M+CH3COO]- 914.28369 290.0
[M+Na-2H]- 876.24451 314.2
[M]+ 855.26929 303.1
[M]- 855.27039 303.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.