CID 71301254

96236-63-4

Structural Information

Molecular Formula
C52H78N6O18
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)N)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C(=O)C=C6[C@]5(CC[C@@]7([C@H]6C[C@@](CC7)(C)NC(=O)N)C)C)C)C)NC(=O)N)OC(=O)C
InChI
InChI=1S/C52H78N6O18/c1-23(59)68-33-35(70-25(3)61)41(57-45(54)66)76-43(37(33)72-27(5)63)74-38-34(69-24(2)60)36(71-26(4)62)40(56-44(53)65)75-42(38)73-32-14-15-50(10)31(47(32,6)7)13-16-52(12)39(50)30(64)21-28-29-22-49(9,58-46(55)67)19-17-48(29,8)18-20-51(28,52)11/h21,29,31-43H,13-20,22H2,1-12H3,(H3,53,56,65)(H3,54,57,66)(H3,55,58,67)/t29-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,48+,49-,50-,51+,52+/m0/s1
InChIKey
GWDCKFZTUYLMJE-OCHYSKQYSA-N
Compound name
[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(carbamoylamino)-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-(carbamoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(carbamoylamino)oxan-2-yl]oxyoxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1074.5372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.5445 313.6
[M+Na]+ 1097.5264 312.5
[M+NH4]+ 1092.5710 315.9
[M+K]+ 1113.5004 315.4
[M-H]- 1073.5299 310.6
[M+Na-2H]- 1095.5119 336.7
[M]+ 1074.5367 315.0
[M]- 1074.5377 315.0
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.