CID 121904

6-deoxyerythronolide b

Structural Information

Molecular Formula
C21H38O6
SMILES
CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)C)C)C)O)C
InChI
InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1
InChIKey
HQZOLNNEQAKEHT-IBBGRPSASA-N
Compound name
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

74
References

643
Patents

386.26685 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.27413 192.0
[M+Na]+ 409.25607 198.9
[M-H]- 385.25957 191.7
[M+NH4]+ 404.30067 199.7
[M+K]+ 425.23001 197.1
[M+H-H2O]+ 369.26411 191.4
[M+HCOO]- 431.26505 200.7
[M+CH3COO]- 445.28070 217.2
[M+Na-2H]- 407.24152 182.9
[M]+ 386.26630 188.4
[M]- 386.26740 188.4
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.