CID 461679

148677-05-8

Structural Information

Molecular Formula
C42H46N2O18
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)N6CCC[C@@H]6C(=O)O)C)O)C(=O)C7=C(C4=O)C(=CC(=C7)OC)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)NC
InChI
InChI=1S/C42H46N2O18/c1-13-8-19-26(33(51)23(13)39(55)44-7-5-6-20(44)40(56)57)25-17(11-18-27(34(25)52)30(48)16-9-15(58-4)10-21(45)24(16)29(18)47)31(49)37(19)61-42-36(54)38(28(43-3)14(2)60-42)62-41-35(53)32(50)22(46)12-59-41/h8-11,14,20,22,28,31-32,35-38,41-43,45-46,49-54H,5-7,12H2,1-4H3,(H,56,57)/t14-,20-,22-,28+,31+,32+,35-,36-,37+,38+,41+,42+/m1/s1
InChIKey
RKLLFWLNJXSFAD-FXGGBIMSSA-N
Compound name
(2R)-1-[(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]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

866.27454 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.28182 284.2
[M+Na]+ 889.26376 288.3
[M-H]- 865.26726 282.2
[M+NH4]+ 884.30836 286.3
[M+K]+ 905.23770 285.5
[M+H-H2O]+ 849.27180 275.9
[M+HCOO]- 911.27274 287.1
[M+CH3COO]- 925.28839 289.8
[M+Na-2H]- 887.24921 304.6
[M]+ 866.27399 299.6
[M]- 866.27509 299.6
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.