CID 461672

148677-01-4

Structural Information

Molecular Formula
C41H44N2O20
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](CC(=O)O)C(=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/C41H44N2O20/c1-11-5-17-25(32(52)22(11)38(56)43-18(39(57)58)9-21(46)47)24-15(8-16-26(33(24)53)29(49)14-6-13(59-4)7-19(44)23(14)28(16)48)30(50)36(17)62-41-35(55)37(27(42-3)12(2)61-41)63-40-34(54)31(51)20(45)10-60-40/h5-8,12,18,20,27,30-31,34-37,40-42,44-45,50-55H,9-10H2,1-4H3,(H,43,56)(H,46,47)(H,57,58)/t12-,18-,20-,27+,30+,31+,34-,35-,36+,37+,40+,41+/m1/s1
InChIKey
YUTNIEIICDXLGV-KTYTUBMKSA-N
Compound name
(2R)-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]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

884.2487 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.25598 288.8
[M+Na]+ 907.23792 291.1
[M-H]- 883.24142 288.7
[M+NH4]+ 902.28252 291.0
[M+K]+ 923.21186 287.0
[M+H-H2O]+ 867.24596 280.9
[M+HCOO]- 929.24690 291.7
[M+CH3COO]- 943.26255 294.3
[M+Na-2H]- 905.22337 317.1
[M]+ 884.24815 306.5
[M]- 884.24925 306.5
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.