CID 121107561

Wt8008wy0z

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
2
Annotation Hits

1
References

1
Patents

410.23044 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.237716 187.4
[M+Na]+ 433.219658 195.7
[M-H]- 409.223164 190.4
[M+NH4]+ 428.264263 205.3
[M+K]+ 449.193598 192.8
[M+H-H2O]+ 393.227700 188.3
[M+HCOO]- 455.228641 187.9
[M+CH3COO]- 469.244291 195.0
[M+Na-2H]- 431.205106 189.9
[M]+ 410.22989142 190.6
[M]- 410.23098858 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.