CID 54706138

Clorobiocin

Structural Information

Molecular Formula
C35H37ClN2O11
SMILES
CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)O)Cl)O
InChI
InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1
InChIKey
FJAQNRBDVKIIKK-LFLQOBSNSA-N
Compound name
[(3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

106
References

594
Patents

696.2086 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.21588 234.6
[M+Na]+ 719.19782 242.2
[M-H]- 695.20132 235.9
[M+NH4]+ 714.24242 238.6
[M+K]+ 735.17176 233.6
[M+H-H2O]+ 679.20586 222.2
[M+HCOO]- 741.20680 240.4
[M+CH3COO]- 755.22245 277.4
[M+Na-2H]- 717.18327 256.7
[M]+ 696.20805 258.2
[M]- 696.20915 258.2
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

patents stripe