CID 163111287

(1r,2r,3s,6s,7r,10s,14s,15s,16s,18s,20s,22r)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,14,22-triol

Structural Information

Molecular Formula
C27H42O6
SMILES
C[C@]12CC[C@@H](CC1=C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]5[C@@H]4[C@@]6([C@@H](C[C@](O5)(O6)C(C)(C)O)O)C)C)O)O
InChI
InChI=1S/C27H42O6/c1-23(2,31)27-13-20(30)26(5,33-27)22-19(32-27)12-17-21-16(7-9-25(17,22)4)24(3)8-6-15(28)10-14(24)11-18(21)29/h11,15-22,28-31H,6-10,12-13H2,1-5H3/t15-,16-,17-,18+,19-,20+,21+,22-,24-,25-,26-,27-/m0/s1
InChIKey
MRLWFVNWHOFFJV-RKVDTSBRSA-N
Compound name
(1R,2R,3S,6S,7R,10S,14S,15S,16S,18S,20S,22R)-20-(2-hydroxypropan-2-yl)-1,3,7-trimethyl-19,23-dioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricos-12-ene-10,14,22-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.29813 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.30541 211.6
[M+Na]+ 485.28735 216.8
[M-H]- 461.29085 211.5
[M+NH4]+ 480.33195 231.4
[M+K]+ 501.26129 212.2
[M+H-H2O]+ 445.29539 207.8
[M+HCOO]- 507.29633 205.6
[M+CH3COO]- 521.31198 216.5
[M+Na-2H]- 483.27280 212.8
[M]+ 462.29758 207.8
[M]- 462.29868 207.8
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.