CID 216479

Antibiotic rp-23672

Structural Information

Molecular Formula
C48H82O20
SMILES
CC1CC(=O)C(C(O1)OC2C(CC(C(=O)C(C(C(C(OC(=O)C(C(C2C)OC3CC(C(C(O3)C)O)(C)O)C)C(C)COC4C(C(C(C(O4)C)O)OC)OC)C)OC(=O)C(C(C)C)O)C)(C)O)C)O
InChI
InChI=1S/C48H82O20/c1-20(2)32(50)44(56)67-37-25(7)36(22(4)19-61-46-40(60-15)39(59-14)33(51)28(10)64-46)66-43(55)27(9)38(65-31-18-48(13,58)42(54)29(11)63-31)24(6)35(21(3)17-47(12,57)41(53)26(37)8)68-45-34(52)30(49)16-23(5)62-45/h20-29,31-40,42,45-46,50-52,54,57-58H,16-19H2,1-15H3
InChIKey
ZIYHVXDEFIKGMH-UHFFFAOYSA-N
Compound name
[12-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-[1-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxypropan-2-yl]-10-(3-hydroxy-6-methyl-4-oxooxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 2-hydroxy-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.5399 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.54718 304.5
[M+Na]+ 1001.5291 302.5
[M+NH4]+ 996.57372 303.8
[M+K]+ 1017.5031 308.8
[M-H]- 977.53262 297.8
[M+Na-2H]- 999.51457 327.1
[M]+ 978.53935 302.7
[M]- 978.54045 302.7
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.