CID 139594190

2-phenylethenyl (2s,4as,6ar,6as,6br,8ar,10s,12as,14br)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1h-picene-2-carboxylate

Structural Information

Molecular Formula
C40H54O5
SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)OC=CC6=CC=CC=C6)C)C)C)C
InChI
InChI=1S/C40H54O5/c1-26(41)45-32-15-17-38(6)31(35(32,2)3)14-18-40(8)33(38)30(42)24-28-29-25-37(5,20-19-36(29,4)21-22-39(28,40)7)34(43)44-23-16-27-12-10-9-11-13-27/h9-13,16,23-24,29,31-33H,14-15,17-22,25H2,1-8H3/t29-,31-,32-,33+,36+,37-,38-,39+,40+/m0/s1
InChIKey
ALROYVOZZIJQCP-GRMBIOLSSA-N
Compound name
2-phenylethenyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.3971 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.404376 245.8
[M+Na]+ 637.386318 249.1
[M-H]- 613.389824 250.4
[M+NH4]+ 632.430923 261.7
[M+K]+ 653.360258 244.1
[M+H-H2O]+ 597.394360 231.3
[M+HCOO]- 659.395301 243.5
[M+CH3COO]- 673.410951 265.4
[M+Na-2H]- 635.371766 242.6
[M]+ 614.39655142 241.7
[M]- 614.39764858 241.7
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.