CID 101155818

[(2r,3s,4s,5r,6s)-6-[[(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]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate

Structural Information

Molecular Formula
C47H82O7
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)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)O)O)O
InChI
InChI=1S/C47H82O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h22,32-33,35-40,42-45,49-51H,7-21,23-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,40-,42-,43+,44-,45+,46+,47-/m1/s1
InChIKey
WGLLNBXQHLWMOQ-HJUIBCSUSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[[(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]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.6061 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.61338 294.2
[M+Na]+ 781.59532 285.6
[M-H]- 757.59882 292.0
[M+NH4]+ 776.63992 294.6
[M+K]+ 797.56926 281.6
[M+H-H2O]+ 741.60336 286.2
[M+HCOO]- 803.60430 283.9
[M+CH3COO]- 817.61995 292.2
[M+Na-2H]- 779.58077 277.6
[M]+ 758.60555 292.7
[M]- 758.60665 292.7
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.