CID 121107561

[(1s,3r,4r,6r,8s,9s,10r,11r,14r,15r,17s)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] acetate

Structural Information

Molecular Formula
C22H34O7
SMILES
CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)[C@H]5[C@@H](C4(C)C)O5)O)O)C[C@@]2(C)O
InChI
InChI=1S/C22H34O7/c1-10(23)28-16-11-6-7-12-20(5,26)15-14-17(29-14)18(2,3)22(15,27)13(24)8-21(12,16)9-19(11,4)25/h11-17,24-27H,6-9H2,1-5H3/t11-,12+,13-,14+,15+,16+,17+,19-,20-,21+,22-/m1/s1
InChIKey
OHDPFRGZBUACTR-KEROZRELSA-N
Compound name
[(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17S)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.23044 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23772 187.4
[M+Na]+ 433.21966 195.7
[M-H]- 409.22316 190.4
[M+NH4]+ 428.26426 205.3
[M+K]+ 449.19360 192.8
[M+H-H2O]+ 393.22770 188.3
[M+HCOO]- 455.22864 187.9
[M+CH3COO]- 469.24429 195.0
[M+Na-2H]- 431.20511 189.9
[M]+ 410.22989 190.6
[M]- 410.23099 190.6
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.