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]+ 477.393846 215.8
[M+Na]+ 499.375788 218.5
[M-H]- 475.379294 215.6
[M+NH4]+ 494.420393 230.5
[M+K]+ 515.349728 215.4
[M+H-H2O]+ 459.383830 214.4
[M+HCOO]- 521.384771 210.8
[M+CH3COO]- 535.400421 234.7
[M+Na-2H]- 497.361236 214.6
[M]+ 476.38602142 214.5
[M]- 476.38711858 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.