CID 461685

148677-09-2

Structural Information

Molecular Formula
C40H44N2O18
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)NCCC(=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/C40H44N2O18/c1-12-7-18-25(32(51)22(12)38(55)42-6-5-21(45)46)24-16(10-17-26(33(24)52)29(48)15-8-14(56-4)9-19(43)23(15)28(17)47)30(49)36(18)59-40-35(54)37(27(41-3)13(2)58-40)60-39-34(53)31(50)20(44)11-57-39/h7-10,13,20,27,30-31,34-37,39-41,43-44,49-54H,5-6,11H2,1-4H3,(H,42,55)(H,45,46)/t13-,20-,27+,30+,31+,34-,35-,36+,37+,39+,40+/m1/s1
InChIKey
HAYQMQDAZPWKAO-VRQURLBUSA-N
Compound name
3-[[(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

840.2589 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.26618 280.7
[M+Na]+ 863.24812 284.1
[M-H]- 839.25162 278.7
[M+NH4]+ 858.29272 282.8
[M+K]+ 879.22206 279.9
[M+H-H2O]+ 823.25616 273.4
[M+HCOO]- 885.25710 283.7
[M+CH3COO]- 899.27275 286.6
[M+Na-2H]- 861.23357 308.1
[M]+ 840.25835 297.3
[M]- 840.25945 297.3
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.