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

literature stripe

Patent stripe

patents stripe