CID 6474974

(4as,6br,10s,12ar,14as)-10-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

Molecular Formula
C39H54O5
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC[C@@]4(C3=CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O
InChI
InChI=1S/C39H54O5/c1-34(2)22-23-39(33(42)43)21-16-29-37(6)18-14-27-35(3,4)31(44-32(41)13-10-25-8-11-26(40)12-9-25)17-20-36(27,5)28(37)15-19-38(29,7)30(39)24-34/h8-13,16,27-28,30-31,40H,14-15,17-24H2,1-7H3,(H,42,43)/b13-10+/t27?,28?,30?,31-,36-,37+,38+,39+/m0/s1
InChIKey
DISWUMYSZWWBEB-KLRBRHGASA-N
Compound name
(4aS,6bR,10S,12aR,14aS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.3971 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.40438 245.8
[M+Na]+ 625.38632 248.7
[M-H]- 601.38982 248.2
[M+NH4]+ 620.43092 261.2
[M+K]+ 641.36026 243.2
[M+H-H2O]+ 585.39436 232.8
[M+HCOO]- 647.39530 240.8
[M+CH3COO]- 661.41095 247.3
[M+Na-2H]- 623.37177 242.5
[M]+ 602.39655 239.3
[M]- 602.39765 239.3
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

No patent data available for this compound.