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 335.5
[M+Na]+ 1097.5264 332.2
[M-H]- 1073.5299 336.2
[M+NH4]+ 1092.5710 335.3
[M+K]+ 1113.5004 323.9
[M+H-H2O]+ 1057.5345 322.2
[M+HCOO]- 1119.5354 335.0
[M+CH3COO]- 1133.5511 336.4
[M+Na-2H]- 1095.5119 370.3
[M]+ 1074.5367 349.8
[M]- 1074.5377 349.8
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.