CID 497913

(acetoxymethyl-hydroxy-dimethyl-methylene-[?]yl) 4-methylsulfanylbenzoate

Structural Information

Molecular Formula
C30H40O5S
SMILES
CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)O)C)OC(=O)C5=CC=C(C=C5)SC)C
InChI
InChI=1S/C30H40O5S/c1-18-15-30-16-21(18)8-11-23(30)28(3)13-12-26(35-27(33)20-6-9-22(36-5)10-7-20)29(4,17-34-19(2)31)24(28)14-25(30)32/h6-7,9-10,21,23-26,32H,1,8,11-17H2,2-5H3/t21-,23-,24?,25-,26+,28-,29+,30-/m0/s1
InChIKey
YAMZOVCLGIHSSW-BUOZLBIVSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.25964 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.26692 221.8
[M+Na]+ 535.24886 224.1
[M-H]- 511.25236 225.1
[M+NH4]+ 530.29346 238.2
[M+K]+ 551.22280 219.4
[M+H-H2O]+ 495.25690 215.4
[M+HCOO]- 557.25784 221.4
[M+CH3COO]- 571.27349 242.3
[M+Na-2H]- 533.23431 218.5
[M]+ 512.25909 222.2
[M]- 512.26019 222.2
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.