CID 157916

Antibiotic dc 45b2

Structural Information

Molecular Formula
C42H54O20
SMILES
CC1C(C(CC(O1)OC23C4C(C5=C(O2)C6=C(C=C5C)C(=C7C(CC(C(=O)C7=C6O)O)OC8CC(C(OC8)(C)OC(=O)C)(C)O)OC)OC(C39CO9)(O4)C(OC)OC)O)(C(C)O)O
InChI
InChI=1S/C42H54O20/c1-16-10-21-27(31(48)29-28(32(21)51-7)23(11-22(45)30(29)47)57-20-13-37(5,49)38(6,54-14-20)58-19(4)44)33-26(16)34-35-41(60-33,39(15-55-39)42(61-34,62-35)36(52-8)53-9)59-25-12-24(46)40(50,17(2)43)18(3)56-25/h10,17-18,20,22-25,34-36,43,45-46,48-50H,11-15H2,1-9H3
InChIKey
KXLOPASAZGAWAW-UHFFFAOYSA-N
Compound name
[5-[17-[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy-19-(dimethoxymethyl)-10,13-dihydroxy-6-methoxy-3-methyl-11-oxospiro[16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaene-18,2'-oxirane]-8-yl]oxy-3-hydroxy-2,3-dimethyloxan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

878.32086 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.32814 275.7
[M+Na]+ 901.31008 273.7
[M+NH4]+ 896.35468 274.8
[M+K]+ 917.28402 282.8
[M-H]- 877.31358 270.2
[M+Na-2H]- 899.29553 287.8
[M]+ 878.32031 273.5
[M]- 878.32141 273.5
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