CID 71301244

96236-55-4

Structural Information

Molecular Formula
C70H108N6O18
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)NC(=O)NC3CCCCC3)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5C(=O)C=C7[C@]6(CC[C@@]8([C@H]7C[C@@](CC8)(C)NC(=O)NC9CCCCC9)C)C)C)C)NC(=O)NC1CCCCC1)OC(=O)C
InChI
InChI=1S/C70H108N6O18/c1-38(77)86-51-53(88-40(3)79)59(75-63(84)72-44-24-18-14-19-25-44)94-61(55(51)90-42(5)81)92-56-52(87-39(2)78)54(89-41(4)80)58(74-62(83)71-43-22-16-13-17-23-43)93-60(56)91-50-29-30-68(10)49(65(50,6)7)28-31-70(12)57(68)48(82)36-46-47-37-67(9,34-32-66(47,8)33-35-69(46,70)11)76-64(85)73-45-26-20-15-21-27-45/h36,43-45,47,49-61H,13-35,37H2,1-12H3,(H2,71,74,83)(H2,72,75,84)(H2,73,76,85)/t47-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58-,59+,60+,61+,66+,67-,68-,69+,70+/m0/s1
InChIKey
PTTQJFKYIWSJCJ-MAOKBFMESA-N
Compound name
[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(cyclohexylcarbamoylamino)-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-(cyclohexylcarbamoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(cyclohexylcarbamoylamino)oxan-2-yl]oxyoxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1320.772 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1321.7793 399.0
[M+Na]+ 1343.7612 394.9
[M-H]- 1319.7647 398.8
[M+NH4]+ 1338.8058 397.7
[M+K]+ 1359.7352 386.6
[M+H-H2O]+ 1303.7693 381.3
[M+HCOO]- 1365.7702 395.9
[M+CH3COO]- 1379.7859 395.8
[M+Na-2H]- 1341.7467 430.2
[M]+ 1320.7715 411.0
[M]- 1320.7725 411.0
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.