CID 5266

Spiramycin

Structural Information

Molecular Formula
C43H74N2O14
SMILES
CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C
InChI
InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3
InChIKey
ACTOXUHEUCPTEW-UHFFFAOYSA-N
Compound name
2-[6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

815
References

16359
Patents

842.514 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.521276 310.9
[M+Na]+ 865.503218 312.6
[M-H]- 841.506724 307.1
[M+NH4]+ 860.547823 310.5
[M+K]+ 881.477158 298.5
[M+H-H2O]+ 825.511260 294.3
[M+HCOO]- 887.512201 310.8
[M+CH3COO]- 901.527851 313.1
[M+Na-2H]- 863.488666 339.0
[M]+ 842.51345142 320.6
[M]- 842.51454858 320.6
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