CID 5475287

Dianemycin

Structural Information

Molecular Formula
C47H78O14
SMILES
CC1CC(C(OC1C2CC(C3(O2)C(C(CC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)/C=C(\C)/C(=O)C(C)CC(C)C(=O)O)C)O)C)OC6CCC(C(O6)C)OC)C)C)(CO)O)C
InChI
InChI=1S/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52)/b24-17+
InChIKey
FELYAZAWTURXNF-JJIBRWJFSA-N
Compound name
(E)-8-[7-hydroxy-2-[2-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-9-(5-methoxy-6-methyloxan-2-yl)oxy-4,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

0
Patents

866.5392 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.54648 281.6
[M+Na]+ 889.52842 280.4
[M-H]- 865.53192 284.1
[M+NH4]+ 884.57302 283.5
[M+K]+ 905.50236 280.6
[M+H-H2O]+ 849.53646 276.6
[M+HCOO]- 911.53740 284.3
[M+CH3COO]- 925.55305 287.1
[M+Na-2H]- 887.51387 308.3
[M]+ 866.53865 294.3
[M]- 866.53975 294.3
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