CID 461680

148677-06-9

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)N(C)CC(=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/c1-12-6-18-25(32(51)22(12)38(55)42(4)10-21(45)46)24-16(9-17-26(33(24)52)29(48)15-7-14(56-5)8-19(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/h6-9,13,20,27,30-31,34-37,39-41,43-44,49-54H,10-11H2,1-5H3,(H,45,46)/t13-,20-,27+,30+,31+,34-,35-,36+,37+,39+,40+/m1/s1
InChIKey
TYYZWDVQGWECPK-VRQURLBUSA-N
Compound name
2-[methyl-[(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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.2589 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.26618 283.8
[M+Na]+ 863.24812 287.1
[M-H]- 839.25162 282.9
[M+NH4]+ 858.29272 286.2
[M+K]+ 879.22206 282.2
[M+H-H2O]+ 823.25616 276.2
[M+HCOO]- 885.25710 287.0
[M+CH3COO]- 899.27275 289.8
[M+Na-2H]- 861.23357 311.7
[M]+ 840.25835 302.5
[M]- 840.25945 302.5
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.