CID 9920169

Oryzanol c

Structural Information

Molecular Formula
C41H60O4
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C
InChI
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34+,35+,38-,39+,40-,41+/m1/s1
InChIKey
JBSUVXVGZSMGDJ-YVMHCORFSA-N
Compound name
[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

202
Patents

616.44916 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.45644 244.3
[M+Na]+ 639.43838 245.6
[M-H]- 615.44188 249.2
[M+NH4]+ 634.48298 254.6
[M+K]+ 655.41232 242.4
[M+H-H2O]+ 599.44642 238.6
[M+HCOO]- 661.44736 241.2
[M+CH3COO]- 675.46301 266.2
[M+Na-2H]- 637.42383 236.0
[M]+ 616.44861 245.6
[M]- 616.44971 245.6
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