CID 72583

Schembl29711574

Structural Information

Molecular Formula
C42H48N2O19
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](C)C(=O)OC)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]([C@H](O7)CO)O)O)O)NC
InChI
InChI=1S/C42H48N2O19/c1-12-7-19-25(32(51)22(12)39(56)44-13(2)40(57)59-6)24-17(10-18-26(33(24)52)29(48)16-8-15(58-5)9-20(46)23(16)28(18)47)30(49)37(19)62-42-36(55)38(27(43-4)14(3)60-42)63-41-35(54)34(53)31(50)21(11-45)61-41/h7-10,13-14,21,27,30-31,34-38,41-43,45-46,49-55H,11H2,1-6H3,(H,44,56)/t13-,14+,21-,27-,30+,31-,34+,35-,36+,37+,38-,41+,42-/m1/s1
InChIKey
XBOFKRSRRQVHGD-JBBRCQKFSA-N
Compound name
methyl (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2R,3S,4R,5R,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

47
Patents

884.28516 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.29244 290.9
[M+Na]+ 907.27438 294.2
[M-H]- 883.27788 290.2
[M+NH4]+ 902.31898 293.2
[M+K]+ 923.24832 289.1
[M+H-H2O]+ 867.28242 283.7
[M+HCOO]- 929.28336 293.9
[M+CH3COO]- 943.29901 296.5
[M+Na-2H]- 905.25983 319.2
[M]+ 884.28461 308.7
[M]- 884.28571 308.7
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.