CID 6436058

Relomycin

Structural Information

Molecular Formula
C46H79NO17
SMILES
CCC1C(/C=C(/C=C\C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CCO)C)\C)COC4C(C(C(C(O4)C)O)OC)OC
InChI
InChI=1S/C46H79NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,18,24-30,32-33,35-45,48,50,52-55H,13,16-17,19-22H2,1-12H3/b15-14-,23-18+
InChIKey
QDAVFUSCCPXZTE-XKXXACGVSA-N
Compound name
(11Z,13E)-6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-7-(2-hydroxyethyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

917.5348 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.542076 307.8
[M+Na]+ 940.524018 310.7
[M-H]- 916.527524 304.2
[M+NH4]+ 935.568623 307.7
[M+K]+ 956.497958 295.1
[M+H-H2O]+ 900.532060 294.2
[M+HCOO]- 962.533001 308.1
[M+CH3COO]- 976.548651 310.5
[M+Na-2H]- 938.509466 336.5
[M]+ 917.53425142 314.1
[M]- 917.53534858 314.1
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