CID 13501830

[(2r,3s,4s,5r,6r)-6-[[(3s,8s,9s,10r,13r,14s,17r)-17-[(e,2r,5s)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-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 hexadecanoate

Structural Information

Molecular Formula
C51H88O7
SMILES
CCCCCCCCCCCCCCCC(=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)/C=C/[C@@H](CC)C(C)C)C)C)O)O)O
InChI
InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-25,35-37,39-44,46-49,53-55H,8-22,26-34H2,1-7H3/b24-23+/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
InChIKey
SQDYRCMAEQXKCQ-BGPOZWQASA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-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 hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.653 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.66028 307.4
[M+Na]+ 835.64222 297.1
[M-H]- 811.64572 304.2
[M+NH4]+ 830.68682 305.3
[M+K]+ 851.61616 292.7
[M+H-H2O]+ 795.65026 299.6
[M+HCOO]- 857.65120 294.9
[M+CH3COO]- 871.66685 302.5
[M+Na-2H]- 833.62767 288.3
[M]+ 812.65245 305.7
[M]- 812.65355 305.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.