CID 56841765

Cholest-5-en-3beta-yl p-nonylphenyl carbonate

Structural Information

Molecular Formula
C43H68O3
SMILES
CCCCCCCCCC1=CC=C(C=C1)OC(=O)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C43H68O3/c1-7-8-9-10-11-12-13-17-33-18-21-35(22-19-33)45-41(44)46-36-26-28-42(5)34(30-36)20-23-37-39-25-24-38(32(4)16-14-15-31(2)3)43(39,6)29-27-40(37)42/h18-22,31-32,36-40H,7-17,23-30H2,1-6H3/t32-,36+,37+,38-,39+,40+,42+,43-/m1/s1
InChIKey
UUWUIHHEUZZYGW-FJMRLGANSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4-nonylphenyl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

632.51685 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.52413 269.8
[M+Na]+ 655.50607 276.0
[M+NH4]+ 650.55067 278.9
[M+K]+ 671.48001 263.6
[M-H]- 631.50957 273.5
[M+Na-2H]- 653.49152 269.2
[M]+ 632.51630 271.9
[M]- 632.51740 271.9
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