CID 76025738

Delta-maslinic acid methyl ester

Structural Information

Molecular Formula
C31H50O4
SMILES
CC1(CCC2(CCC3(C(=C2C1)CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C)C(=O)OC)C
InChI
InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h21-24,32-33H,9-18H2,1-8H3
InChIKey
WUGPMNNYJCMJOJ-UHFFFAOYSA-N
Compound name
methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.3709 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.37818 217.7
[M+Na]+ 509.36012 224.3
[M+NH4]+ 504.40472 233.0
[M+K]+ 525.33406 207.6
[M-H]- 485.36362 219.4
[M+Na-2H]- 507.34557 221.6
[M]+ 486.37035 220.0
[M]- 486.37145 220.0
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.