CID 6441893

Doronine

Structural Information

Molecular Formula
C21H30ClNO8
SMILES
C[C@@H]1C[C@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)Cl)O
InChI
InChI=1S/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16-,20-,21-/m1/s1
InChIKey
VGRSISYREBBIAL-WULQOTFSSA-N
Compound name
[(1R,4S,6R,7R,11Z)-4-(1-chloroethyl)-4-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.166 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.17328 201.9
[M+Na]+ 482.15522 204.0
[M+NH4]+ 477.19982 202.9
[M+K]+ 498.12916 201.1
[M-H]- 458.15872 201.5
[M+Na-2H]- 480.14067 199.9
[M]+ 459.16545 202.0
[M]- 459.16655 202.0
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.