CID 170583356

[(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 dodecanoate

Structural Information

Molecular Formula
C45H78O7
SMILES
CCCCCCCCCCCC(=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/C45H78O7/c1-7-8-9-10-11-12-13-14-15-19-39(46)50-29-38-40(47)41(48)42(49)43(52-38)51-33-24-26-44(5)32(28-33)20-21-34-36-23-22-35(31(4)18-16-17-30(2)3)45(36,6)27-25-37(34)44/h20,30-31,33-38,40-43,47-49H,7-19,21-29H2,1-6H3/t31-,33+,34+,35-,36+,37+,38-,40-,41+,42-,43+,44+,45-/m1/s1
InChIKey
ZYKBJURXSSJNSZ-SYZKLSEPSA-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 dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.57477 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.58205 286.7
[M+Na]+ 753.56399 279.1
[M-H]- 729.56749 285.0
[M+NH4]+ 748.60859 288.3
[M+K]+ 769.53793 275.3
[M+H-H2O]+ 713.57203 279.0
[M+HCOO]- 775.57297 277.1
[M+CH3COO]- 789.58862 287.0
[M+Na-2H]- 751.54944 271.0
[M]+ 730.57422 284.7
[M]- 730.57532 284.7
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.