CID 5479335

Dexylosylbenanomicin a

Structural Information

Molecular Formula
C34H33NO15
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)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O)O
InChI
InChI=1S/C34H33NO15/c1-9-5-16-21(27(41)18(9)32(45)35-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(37)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(36)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,36-37,40-44H,1-4H3,(H,35,45)(H,46,47)/t10-,11-,23+,26+,29+,30-,31+,34+/m1/s1
InChIKey
PRUXMUKWYBVNMB-JAULALIESA-N
Compound name
(2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

695.185 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.19228 254.0
[M+Na]+ 718.17422 258.5
[M-H]- 694.17772 252.7
[M+NH4]+ 713.21882 256.5
[M+K]+ 734.14816 251.8
[M+H-H2O]+ 678.18226 243.9
[M+HCOO]- 740.18320 258.0
[M+CH3COO]- 754.19885 261.5
[M+Na-2H]- 716.15967 278.3
[M]+ 695.18445 272.6
[M]- 695.18555 272.6
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

patents stripe