CID 21592457

(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-15-[(2r,5s)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol

Structural Information

Molecular Formula
C30H50O5
SMILES
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@@H](C(O6)(C)C)O)C)O)C)O)(C)C)O
InChI
InChI=1S/C30H50O5/c1-24(2)20(33)9-11-30-16-29(30)13-12-26(5)23(28(7)10-8-21(34)25(3,4)35-28)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+/m0/s1
InChIKey
VIOYSPVPEAYUTR-UOUCMYEWSA-N
Compound name
(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.3658 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37308 209.0
[M+Na]+ 513.35502 216.2
[M-H]- 489.35852 213.6
[M+NH4]+ 508.39962 226.0
[M+K]+ 529.32896 215.6
[M+H-H2O]+ 473.36306 206.1
[M+HCOO]- 535.36400 203.1
[M+CH3COO]- 549.37965 214.4
[M+Na-2H]- 511.34047 209.2
[M]+ 490.36525 208.8
[M]- 490.36635 208.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.