CID 21672636

130289-31-5

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1
InChIKey
JPGOJQJBPLCRQP-RLLACWQESA-N
Compound name
(1R,2R,4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.3502 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.35748 213.9
[M+Na]+ 511.33942 219.6
[M+NH4]+ 506.38402 228.1
[M+K]+ 527.31336 204.4
[M-H]- 487.34292 214.3
[M+Na-2H]- 509.32487 216.9
[M]+ 488.34965 215.6
[M]- 488.35075 215.6
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.