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 364.3
[M+Na]+ 1343.7612 362.6
[M+NH4]+ 1338.8058 366.1
[M+K]+ 1359.7352 365.1
[M-H]- 1319.7647 361.8
[M+Na-2H]- 1341.7467 386.5
[M]+ 1320.7715 365.9
[M]- 1320.7725 365.9
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.