CID 461674

148677-03-6

Structural Information

Molecular Formula
C43H51N3O18
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](CCCCN)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/C43H51N3O18/c1-14-9-20-27(34(53)24(14)40(57)46-21(41(58)59)7-5-6-8-44)26-18(12-19-28(35(26)54)31(50)17-10-16(60-4)11-22(47)25(17)30(19)49)32(51)38(20)63-43-37(56)39(29(45-3)15(2)62-43)64-42-36(55)33(52)23(48)13-61-42/h9-12,15,21,23,29,32-33,36-39,42-43,45,47-48,51-56H,5-8,13,44H2,1-4H3,(H,46,57)(H,58,59)/t15-,21-,23-,29+,32+,33+,36-,37-,38+,39+,42+,43+/m1/s1
InChIKey
FKZKCLAPQWZPEN-KAAWJDQNSA-N
Compound name
(2R)-6-amino-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]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

897.3168 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.32408 292.1
[M+Na]+ 920.30602 294.9
[M-H]- 896.30952 290.9
[M+NH4]+ 915.35062 294.3
[M+K]+ 936.27996 291.9
[M+H-H2O]+ 880.31406 284.0
[M+HCOO]- 942.31500 294.9
[M+CH3COO]- 956.33065 297.4
[M+Na-2H]- 918.29147 322.3
[M]+ 897.31625 310.9
[M]- 897.31735 310.9
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.