CID 71587635

Nikkol dpis

Structural Information

Molecular Formula
C47H86O2
SMILES
CCCCCCCCC(CCCCCCCC)C(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C
InChI
InChI=1S/C47H86O2/c1-9-12-14-16-18-20-22-38(23-21-19-17-15-13-10-2)45(48)49-40-30-32-46(7)39(34-40)26-27-41-43-29-28-42(47(43,8)33-31-44(41)46)36(6)24-25-37(11-3)35(4)5/h35-44H,9-34H2,1-8H3/t36-,37-,39-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
VKIHTSHHXDQXBA-UCDKQBMZSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-octyldecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

682.6628 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.67008 290.8
[M+Na]+ 705.65202 281.3
[M-H]- 681.65552 287.8
[M+NH4]+ 700.69662 297.4
[M+K]+ 721.62596 273.7
[M+H-H2O]+ 665.66006 282.0
[M+HCOO]- 727.66100 284.8
[M+CH3COO]- 741.67665 286.8
[M+Na-2H]- 703.63747 271.2
[M]+ 682.66225 288.6
[M]- 682.66335 288.6
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