CID 11386458

3-acetyl-beta-boswellic acid

Structural Information

Molecular Formula
C32H50O4
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C
InChI
InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1
InChIKey
YJBVHJIKNLBFDX-MQURJEHKSA-N
Compound name
(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

23
References

357
Patents

498.3709 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.37818 220.6
[M+Na]+ 521.36012 224.2
[M-H]- 497.36362 222.1
[M+NH4]+ 516.40472 240.0
[M+K]+ 537.33406 219.4
[M+H-H2O]+ 481.36816 211.4
[M+HCOO]- 543.36910 217.8
[M+CH3COO]- 557.38475 246.4
[M+Na-2H]- 519.34557 217.8
[M]+ 498.37035 214.7
[M]- 498.37145 214.7
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