CID 71301248

96236-59-8

Structural Information

Molecular Formula
C88H150N6O18
SMILES
CCCCCCCCCCCCNC(=O)N[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3C(=O)C=C5[C@]4(CC[C@@]6([C@H]5C[C@@](CC6)(C)NC(=O)NCCCCCCCCCCCC)C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)NC(=O)NCCCCCCCCCCCC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C88H150N6O18/c1-16-19-22-25-28-31-34-37-40-43-54-89-80(101)92-76-72(107-62(7)98)70(105-60(5)96)74(110-79-73(108-63(8)99)69(104-59(4)95)71(106-61(6)97)77(112-79)93-81(102)90-55-44-41-38-35-32-29-26-23-20-17-2)78(111-76)109-68-47-48-86(13)67(83(68,9)10)46-49-88(15)75(86)66(100)57-64-65-58-85(12,52-50-84(65,11)51-53-87(64,88)14)94-82(103)91-56-45-42-39-36-33-30-27-24-21-18-3/h57,65,67-79H,16-56,58H2,1-15H3,(H2,89,92,101)(H2,90,93,102)(H2,91,94,103)/t65-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77+,78+,79+,84+,85-,86-,87+,88+/m0/s1
InChIKey
UWLDJANULPKDOW-SVNJCBOMSA-N
Compound name
[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(dodecylcarbamoylamino)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-acetyloxy-6-(dodecylcarbamoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(dodecylcarbamoylamino)oxan-2-yl]oxyoxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1579.1007 Da
Monoisotopic Mass

20.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1580.1080 410.6
[M+Na]+ 1602.0899 407.8
[M-H]- 1578.0934 411.9
[M+NH4]+ 1597.1345 409.9
[M+K]+ 1618.0639 394.2
[M+H-H2O]+ 1562.0980 395.2
[M+HCOO]- 1624.0989 407.8
[M+CH3COO]- 1638.1146 407.5
[M+Na-2H]- 1600.0754 447.8
[M]+ 1579.1002 423.0
[M]- 1579.1012 423.0
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.