CID 5479334

Benanomicin b methyl ester

Structural Information

Molecular Formula
C40H44N2O18
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](CO7)O)O)O)N
InChI
InChI=1S/C40H44N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)56-5)23-16(9-17-25(32(23)50)28(46)15-7-14(55-4)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-40,43-44,47-52H,10,41H2,1-5H3,(H,42,53)/t12-,13-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1
InChIKey
YZGQKMGGFWRRQO-NJGWPHBESA-N
Compound name
methyl (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-amino-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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.2589 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.26618 282.8
[M+Na]+ 863.24812 286.0
[M-H]- 839.25162 281.8
[M+NH4]+ 858.29272 285.1
[M+K]+ 879.22206 281.5
[M+H-H2O]+ 823.25616 275.1
[M+HCOO]- 885.25710 286.0
[M+CH3COO]- 899.27275 288.8
[M+Na-2H]- 861.23357 310.8
[M]+ 840.25835 301.5
[M]- 840.25945 301.5
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.