CID 71301246

96236-57-6

Structural Information

Molecular Formula
C70H90N6O18
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)NC3=CC=CC=C3)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)NC9=CC=CC=C9)C)C)C)C)NC(=O)NC1=CC=CC=C1)OC(=O)C
InChI
InChI=1S/C70H90N6O18/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/h13-27,36,47,49-61H,28-35,37H2,1-12H3,(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
FQRRTJDRWPRRNS-MAOKBFMESA-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-14-oxo-11-(phenylcarbamoylamino)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-acetyloxy-6-(phenylcarbamoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylcarbamoylamino)oxan-2-yl]oxyoxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1302.6311 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1303.6384 379.2
[M+Na]+ 1325.6203 379.9
[M-H]- 1301.6238 382.9
[M+NH4]+ 1320.6649 380.7
[M+K]+ 1341.5943 367.8
[M+H-H2O]+ 1285.6284 361.7
[M+HCOO]- 1347.6293 379.3
[M+CH3COO]- 1361.6450 379.5
[M+Na-2H]- 1323.6058 411.9
[M]+ 1302.6306 403.4
[M]- 1302.6316 403.4
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.