CID 71301247

96236-58-7

Structural Information

Molecular Formula
C79H132N6O18
SMILES
CCCCCCCCCNC(=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)NCCCCCCCCC)C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)NC(=O)NCCCCCCCCC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C79H132N6O18/c1-16-19-22-25-28-31-34-45-80-71(92)83-67-63(98-53(7)89)61(96-51(5)87)65(101-70-64(99-54(8)90)60(95-50(4)86)62(97-52(6)88)68(103-70)84-72(93)81-46-35-32-29-26-23-20-17-2)69(102-67)100-59-38-39-77(13)58(74(59,9)10)37-40-79(15)66(77)57(91)48-55-56-49-76(12,43-41-75(56,11)42-44-78(55,79)14)85-73(94)82-47-36-33-30-27-24-21-18-3/h48,56,58-70H,16-47,49H2,1-15H3,(H2,80,83,92)(H2,81,84,93)(H2,82,85,94)/t56-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68+,69+,70+,75+,76-,77-,78+,79+/m0/s1
InChIKey
XFWXGQQJKZSFKU-JPPUZTNWSA-N
Compound name
[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(nonylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-acetyloxy-6-(nonylcarbamoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(nonylcarbamoylamino)oxan-2-yl]oxyoxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1452.9598 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1453.9671 393.7
[M+Na]+ 1475.9490 390.8
[M-H]- 1451.9525 394.9
[M+NH4]+ 1470.9936 393.1
[M+K]+ 1491.9230 378.1
[M+H-H2O]+ 1435.9571 378.7
[M+HCOO]- 1497.9580 391.4
[M+CH3COO]- 1511.9737 391.5
[M+Na-2H]- 1473.9345 430.3
[M]+ 1452.9593 406.7
[M]- 1452.9603 406.7
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.