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
3
Annotation Hits

64
References

339
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 213.1
[M+Na]+ 493.32882 218.5
[M-H]- 469.33232 214.2
[M+NH4]+ 488.37342 233.4
[M+K]+ 509.30276 212.8
[M+H-H2O]+ 453.33686 204.6
[M+HCOO]- 515.33780 210.6
[M+CH3COO]- 529.35345 240.0
[M+Na-2H]- 491.31427 211.6
[M]+ 470.33905 206.3
[M]- 470.34015 206.3
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.