CID 3008858

Thailandiol

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H](C5(C)C)O)O)C)C
InChI
InChI=1S/C30H48O3/c1-18(2)14-20(31)15-19(3)21-10-11-28(7)23-9-8-22-26(4,5)24(32)16-25(33)30(22)17-29(23,30)13-12-27(21,28)6/h14,19,21-25,32-33H,8-13,15-17H2,1-7H3/t19-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1
InChIKey
ZZYMHGCHGDEWKR-LBVFNNMGSA-N
Compound name
(6R)-6-[(1S,3S,4S,6S,8S,11S,12S,15R,16R)-4,6-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.36035 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 209.9
[M+Na]+ 479.34957 214.2
[M-H]- 455.35307 212.6
[M+NH4]+ 474.39417 226.6
[M+K]+ 495.32351 210.4
[M+H-H2O]+ 439.35761 207.1
[M+HCOO]- 501.35855 208.4
[M+CH3COO]- 515.37420 236.4
[M+Na-2H]- 477.33502 205.6
[M]+ 456.35980 208.6
[M]- 456.36090 208.6
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.