CID 54712265

Antibiotic k818 b

Structural Information

Molecular Formula
C50H63ClO17
SMILES
CC1CC23C(/C=C\CCCCC4C=CC5C(C4(C(=O)OC(=C2O)C(=O)O3)C)CCCC5OC6C(C(C(C(O6)C)OC7CC(C(C(O7)C)O)OC(=O)C8=C(C=CC(=C8C)Cl)OC)O)O)C=C1C(=O)O
InChI
InChI=1S/C50H63ClO17/c1-23-22-50-28(20-30(23)44(56)57)13-10-8-7-9-12-27-16-17-29-31(49(27,5)48(60)67-42(43(50)55)46(59)68-50)14-11-15-33(29)65-47-40(54)39(53)41(26(4)63-47)66-36-21-35(38(52)25(3)62-36)64-45(58)37-24(2)32(51)18-19-34(37)61-6/h10,13,16-20,23,25-29,31,33,35-36,38-41,47,52-55H,7-9,11-12,14-15,21-22H2,1-6H3,(H,56,57)/b13-10-
InChIKey
BOAFKDAAUUBJJK-RAXLEYEMSA-N
Compound name
(7Z)-17-[5-[4-(3-chloro-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

970.37537 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.38265 286.2
[M+Na]+ 993.36459 286.1
[M+NH4]+ 988.40919 286.4
[M+K]+ 1009.3385 294.2
[M-H]- 969.36809 281.4
[M+Na-2H]- 991.35004 304.5
[M]+ 970.37482 285.2
[M]- 970.37592 285.2
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.