CID 6436157

[(e)-2-phenylethenyl] (2s,4as,6ar,6ar,6bs,8ar,10s,12as,14br)-10-acetyloxy-2,4a,6a,6a,6b,9,9,12a-octamethyl-13-oxo-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylate

Structural Information

Molecular Formula
C41H56O5
SMILES
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@]2(C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O/C=C/C6=CC=CC=C6)C)C)C)C)C
InChI
InChI=1S/C41H56O5/c1-27(42)46-33-16-18-39(7)31(35(33,2)3)15-19-40(8)38(6)23-22-36(4)20-21-37(5,26-30(36)29(38)25-32(43)41(39,40)9)34(44)45-24-17-28-13-11-10-12-14-28/h10-14,17,24-25,30-31,33H,15-16,18-23,26H2,1-9H3/b24-17+/t30-,31-,33-,36+,37-,38+,39-,40-,41+/m0/s1
InChIKey
LLHKWQVCQJLCRR-FUMGLWPYSA-N
Compound name
[(E)-2-phenylethenyl] (2S,4aS,6aR,6aR,6bS,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6a,6b,9,9,12a-octamethyl-13-oxo-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

628.4128 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.420076 245.0
[M+Na]+ 651.402018 249.3
[M-H]- 627.405524 249.7
[M+NH4]+ 646.446623 262.2
[M+K]+ 667.375958 244.7
[M+H-H2O]+ 611.410060 230.3
[M+HCOO]- 673.411001 242.5
[M+CH3COO]- 687.426651 267.2
[M+Na-2H]- 649.387466 242.8
[M]+ 628.41225142 242.1
[M]- 628.41334858 242.1
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

patents stripe