CID 171119988

Cycloartane-3beta,24r,25,30-tetrol

Structural Information

Molecular Formula
C30H52O4
SMILES
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)CO
InChI
InChI=1S/C30H52O4/c1-19(7-10-24(33)26(4,5)34)20-11-13-30(18-31)22-9-8-21-25(2,3)23(32)12-14-28(21)17-29(22,28)16-15-27(20,30)6/h19-24,31-34H,7-18H2,1-6H3/t19-,20-,21+,22-,23+,24-,27-,28-,29+,30-/m1/s1
InChIKey
KYAKWYDLXXMXHH-NEFGCYMSSA-N
Compound name
(3R,6R)-6-[(1S,3R,6S,8R,11R,12R,15R,16R)-6-hydroxy-12-(hydroxymethyl)-7,7,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.38657 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.39385 215.8
[M+Na]+ 499.37579 218.5
[M-H]- 475.37929 215.6
[M+NH4]+ 494.42039 230.5
[M+K]+ 515.34973 215.4
[M+H-H2O]+ 459.38383 214.4
[M+HCOO]- 521.38477 210.8
[M+CH3COO]- 535.40042 234.7
[M+Na-2H]- 497.36124 214.6
[M]+ 476.38602 214.5
[M]- 476.38712 214.5
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.