CID 24203732

331243-42-6

Structural Information

Molecular Formula
C39H54O5
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](C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43)/b15-10-/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39+/m1/s1
InChIKey
ZOXDAGKKDOEJBW-HNPRZPGGSA-N
Compound name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

602.3971 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.40438 246.5
[M+Na]+ 625.38632 253.9
[M+NH4]+ 620.43092 259.1
[M+K]+ 641.36026 237.6
[M-H]- 601.38982 249.6
[M+Na-2H]- 623.37177 249.8
[M]+ 602.39655 249.1
[M]- 602.39765 249.1
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