CID 75051782

Tsugaric acid b

Structural Information

Molecular Formula
C33H52O5
SMILES
CC(CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C(=C)C
InChI
InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h20,22,25-28,35H,1,10-18H2,2-9H3,(H,36,37)
InChIKey
ZCMJUAGNOJTZBJ-UHFFFAOYSA-N
Compound name
2-(3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-5,6-dimethylhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

528.3815 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.38878 227.2
[M+Na]+ 551.37072 230.2
[M+NH4]+ 546.41532 236.9
[M+K]+ 567.34466 221.2
[M-H]- 527.37422 225.4
[M+Na-2H]- 549.35617 226.4
[M]+ 528.38095 227.2
[M]- 528.38205 227.2
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.