CID 5479332

Benanomicin a methyl ester

Structural Information

Molecular Formula
C40H43NO19
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)O
InChI
InChI=1S/C40H43NO19/c1-11-6-18-24(31(49)21(11)37(53)41-12(2)38(54)56-5)23-16(9-17-25(32(23)50)28(46)15-7-14(55-4)8-19(42)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(44)13(3)58-40)60-39-33(51)30(48)20(43)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-40,42-44,47-52H,10H2,1-5H3,(H,41,53)/t12-,13-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1
InChIKey
OIUIYDAWZZIDMN-NJGWPHBESA-N
Compound name
methyl (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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

841.2429 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.25018 281.3
[M+Na]+ 864.23212 284.7
[M-H]- 840.23562 280.4
[M+NH4]+ 859.27672 283.5
[M+K]+ 880.20606 278.9
[M+H-H2O]+ 824.24016 274.0
[M+HCOO]- 886.24110 284.5
[M+CH3COO]- 900.25675 287.4
[M+Na-2H]- 862.21757 307.3
[M]+ 841.24235 298.2
[M]- 841.24345 298.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.