CID 461687

148677-11-6

Structural Information

Molecular Formula
C39H41NO19
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)OCC(=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/C39H41NO19/c1-11-5-17-24(31(49)21(11)37(53)55-10-20(43)44)23-15(8-16-25(32(23)50)28(46)14-6-13(54-4)7-18(41)22(14)27(16)45)29(47)35(17)58-39-34(52)36(26(40-3)12(2)57-39)59-38-33(51)30(48)19(42)9-56-38/h5-8,12,19,26,29-30,33-36,38-42,47-52H,9-10H2,1-4H3,(H,43,44)/t12-,19-,26+,29+,30+,33-,34-,35+,36+,38+,39+/m1/s1
InChIKey
QEMLBHMYFQWYON-PCAYTWTGSA-N
Compound name
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]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

827.2273 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.23458 277.4
[M+Na]+ 850.21652 281.0
[M-H]- 826.22002 275.7
[M+NH4]+ 845.26112 279.5
[M+K]+ 866.19046 275.5
[M+H-H2O]+ 810.22456 270.6
[M+HCOO]- 872.22550 280.5
[M+CH3COO]- 886.24115 283.5
[M+Na-2H]- 848.20197 302.7
[M]+ 827.22675 292.6
[M]- 827.22785 292.6
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.