CID 476536

Echinocystic acid methyl ester

Structural Information

Molecular Formula
C31H50O4
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)O)C)C)(C)C)O
InChI
InChI=1S/C31H50O4/c1-26(2)15-16-31(25(34)35-8)20(17-26)19-9-10-22-28(5)13-12-23(32)27(3,4)21(28)11-14-29(22,6)30(19,7)18-24(31)33/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,28-,29+,30+,31+/m0/s1
InChIKey
ZSRIUUWYDGCPHU-QMZKNCQQSA-N
Compound name
methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

486.3709 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.37818 217.7
[M+Na]+ 509.36012 223.0
[M-H]- 485.36362 218.6
[M+NH4]+ 504.40472 239.0
[M+K]+ 525.33406 217.8
[M+H-H2O]+ 469.36816 208.5
[M+HCOO]- 531.36910 214.8
[M+CH3COO]- 545.38475 241.1
[M+Na-2H]- 507.34557 217.2
[M]+ 486.37035 212.1
[M]- 486.37145 212.1
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