CID 461578

Bms 184497

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](CO)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](CO7)O)O)O)N(C)C
InChI
InChI=1S/C42H48N2O19/c1-13-7-19-26(33(52)23(13)39(56)43-20(11-45)40(57)59-6)25-17(10-18-27(34(25)53)30(49)16-8-15(58-5)9-21(46)24(16)29(18)48)31(50)37(19)62-42-36(55)38(28(44(3)4)14(2)61-42)63-41-35(54)32(51)22(47)12-60-41/h7-10,14,20,22,28,31-32,35-38,41-42,45-47,50-55H,11-12H2,1-6H3,(H,43,56)/t14-,20-,22-,28+,31+,32+,35-,36-,37+,38+,41+,42+/m1/s1
InChIKey
LVKDJVCIYOXCQO-FXGGBIMSSA-N
Compound name
methyl (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-(dimethylamino)-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

884.28516 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.29244 293.0
[M+Na]+ 907.27438 295.8
[M-H]- 883.27788 293.0
[M+NH4]+ 902.31898 295.4
[M+K]+ 923.24832 290.4
[M+H-H2O]+ 867.28242 285.0
[M+HCOO]- 929.28336 296.0
[M+CH3COO]- 943.29901 298.6
[M+Na-2H]- 905.25983 321.4
[M]+ 884.28461 312.4
[M]- 884.28571 312.4
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.