CID 5479336

N-acetyldexylosylbenomicin b

Structural Information

Molecular Formula
C36H36N2O16
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)NC(=O)C)O)O)O)C(=O)C6=C(C4=O)C=C(C=C6O)OC)O)C(=C1C(=O)N[C@H](C)C(=O)O)O
InChI
InChI=1S/C36H36N2O16/c1-10-5-17-23(29(45)20(10)34(49)37-11(2)35(50)51)22-15(28(44)33(17)54-36-32(48)31(47)25(38-12(3)40)19(9-39)53-36)8-16-24(30(22)46)27(43)14-6-13(52-4)7-18(41)21(14)26(16)42/h5-8,11,19,25,28,31-33,36,39,41,44-48H,9H2,1-4H3,(H,37,49)(H,38,40)(H,50,51)/t11-,19-,25+,28+,31+,32-,33+,36+/m1/s1
InChIKey
YKKSZTNIORQMMD-KIQLMJBJSA-N
Compound name
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5R,6S)-5-acetamido-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

752.2065 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.21378 264.7
[M+Na]+ 775.19572 268.2
[M-H]- 751.19922 264.3
[M+NH4]+ 770.24032 267.2
[M+K]+ 791.16966 262.5
[M+H-H2O]+ 735.20376 254.1
[M+HCOO]- 797.20470 268.4
[M+CH3COO]- 811.22035 271.7
[M+Na-2H]- 773.18117 291.4
[M]+ 752.20595 285.1
[M]- 752.20705 285.1
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.