CID 6441893

Brn 1056634

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 200.5
[M+Na]+ 482.15522 205.2
[M-H]- 458.15872 200.5
[M+NH4]+ 477.19982 204.1
[M+K]+ 498.12916 205.9
[M+H-H2O]+ 442.16326 198.7
[M+HCOO]- 504.16420 200.9
[M+CH3COO]- 518.17985 241.1
[M+Na-2H]- 480.14067 195.5
[M]+ 459.16545 201.0
[M]- 459.16655 201.0
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.