CID 453740

Dexylosylbenanomicin b methyl ester

Structural Information

Molecular Formula
C35H36N2O15
SMILES
CC1=CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]2O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)N)O)O)O)C(=O)C6=C(C4=O)C=C(C=C6O)OC)O)C(=C1C(=O)N[C@H](C)C(=O)OC)O
InChI
InChI=1S/C35H36N2O15/c1-10-5-16-22(28(43)19(10)33(47)37-11(2)34(48)50-4)21-14(27(42)32(16)52-35-31(46)30(45)24(36)18(9-38)51-35)8-15-23(29(21)44)26(41)13-6-12(49-3)7-17(39)20(13)25(15)40/h5-8,11,18,24,27,30-32,35,38-39,42-46H,9,36H2,1-4H3,(H,37,47)/t11-,18-,24+,27+,30+,31-,32+,35+/m1/s1
InChIKey
TZAVIUNLJPIGDD-JLAMVCBUSA-N
Compound name
methyl (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5R,6S)-5-amino-3,4-dihydroxy-6-(hydroxymethyl)oxan-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

724.21155 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.21883 260.4
[M+Na]+ 747.20077 264.6
[M-H]- 723.20427 259.0
[M+NH4]+ 742.24537 262.9
[M+K]+ 763.17471 259.0
[M+H-H2O]+ 707.20881 250.1
[M+HCOO]- 769.20975 264.2
[M+CH3COO]- 783.22540 267.6
[M+Na-2H]- 745.18622 286.5
[M]+ 724.21100 280.2
[M]- 724.21210 280.2
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.