CID 9847548

11-keto-beta-boswellic acid

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C
InChI
InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1
InChIKey
YIMHGPSYDOGBPI-YZCVQEKWSA-N
Compound name
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

64
References

395
Patents

470.3396 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 215.2
[M+Na]+ 493.32882 222.5
[M+NH4]+ 488.37342 229.3
[M+K]+ 509.30276 207.2
[M-H]- 469.33232 216.9
[M+Na-2H]- 491.31427 217.7
[M]+ 470.33905 217.4
[M]- 470.34015 217.4
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

patents stripe