CID 441113

Erythronolide b

Structural Information

Molecular Formula
C21H38O7
SMILES
CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)(C)O)C)C)O)C
InChI
InChI=1S/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,17+,18+,19-,21-/m1/s1
InChIKey
ZFBRGCCVTUPRFQ-HWRKYNCUSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4,6,7,12-tetrahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

247
Patents

402.26175 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.26903 192.3
[M+Na]+ 425.25097 199.3
[M+NH4]+ 420.29557 195.3
[M+K]+ 441.22491 195.8
[M-H]- 401.25447 191.8
[M+Na-2H]- 423.23642 190.2
[M]+ 402.26120 192.5
[M]- 402.26230 192.5
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