CID 3074377

Tetrodecamycin

Structural Information

Molecular Formula
C18H22O6
SMILES
CC1C2C(C3(CCCCC3C1(C(=O)C4=C(O2)C(=C)OC4=O)C)O)O
InChI
InChI=1S/C18H22O6/c1-8-12-15(20)18(22)7-5-4-6-10(18)17(8,3)14(19)11-13(24-12)9(2)23-16(11)21/h8,10,12,15,20,22H,2,4-7H2,1,3H3
InChIKey
VSUPSZGXABDKGD-UHFFFAOYSA-N
Compound name
7,8-dihydroxy-1,17-dimethyl-12-methylidene-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadec-11(15)-ene-14,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

4
Patents

334.14163 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.14891 171.6
[M+Na]+ 357.13085 179.3
[M-H]- 333.13435 176.2
[M+NH4]+ 352.17545 190.1
[M+K]+ 373.10479 178.5
[M+H-H2O]+ 317.13889 168.9
[M+HCOO]- 379.13983 179.0
[M+CH3COO]- 393.15548 181.5
[M+Na-2H]- 355.11630 174.7
[M]+ 334.14108 168.4
[M]- 334.14218 168.4
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