CID 56841765

Cholesteryl 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

23
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 271.7
[M+Na]+ 655.50607 267.3
[M-H]- 631.50957 274.5
[M+NH4]+ 650.55067 280.4
[M+K]+ 671.48001 260.0
[M+H-H2O]+ 615.51411 260.5
[M+HCOO]- 677.51505 272.1
[M+CH3COO]- 691.53070 272.7
[M+Na-2H]- 653.49152 258.3
[M]+ 632.51630 269.9
[M]- 632.51740 269.9
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