CID 163112309

(1s,3r,6s,7r,8r,11s,12s,15r,16r)-7-(hydroxymethyl)-15-[(2r,4r)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)O)C)C
InChI
InChI=1S/C30H50O3/c1-19(2)15-21(32)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-31)25(33)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h15,20-25,31-33H,7-14,16-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1
InChIKey
PMZMFRIIUSBOCB-UBMCIHALSA-N
Compound name
(1S,3R,6S,7R,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.376 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 212.2
[M+Na]+ 481.36522 215.2
[M-H]- 457.36872 213.3
[M+NH4]+ 476.40982 228.1
[M+K]+ 497.33916 211.2
[M+H-H2O]+ 441.37326 209.4
[M+HCOO]- 503.37420 209.2
[M+CH3COO]- 517.38985 233.8
[M+Na-2H]- 479.35067 208.0
[M]+ 458.37545 209.7
[M]- 458.37655 209.7
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.