CID 177438217

[(2r)-3-[[(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]methoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

Structural Information

Molecular Formula
C64H115O13P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(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)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C64H115O13P/c1-8-10-12-14-16-18-20-22-24-26-28-33-57(65)72-44-51(75-58(66)34-29-27-25-23-21-19-17-15-13-11-9-2)45-73-78(70,71)74-46-56-59(67)60(68)61(69)62(77-56)76-50-39-41-63(6)49(43-50)35-36-52-54-38-37-53(48(5)32-30-31-47(3)4)64(54,7)42-40-55(52)63/h35,47-48,50-56,59-62,67-69H,8-34,36-46H2,1-7H3,(H,70,71)/t48-,50+,51-,52+,53-,54+,55+,56-,59-,60+,61-,62+,63+,64-/m1/s1
InChIKey
QOGBTAHKGXULJT-SUCTTWGUSA-N
Compound name
[(2R)-3-[[(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]methoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1122.8075 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1123.8148 337.0
[M+Na]+ 1145.7967 339.6
[M-H]- 1121.8002 337.5
[M+NH4]+ 1140.8413 337.7
[M+K]+ 1161.7707 329.2
[M+H-H2O]+ 1105.8048 320.6
[M+HCOO]- 1167.8057 337.6
[M+CH3COO]- 1181.8214 349.8
[M+Na-2H]- 1143.7822 357.4
[M]+ 1122.8070 344.5
[M]- 1122.8080 344.5
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.