CID 6476848

1-piperidyl (1r,2r,4s)-4-[(2r)-2-(dihydroxy-dimethoxy-hexamethyl-pentaoxo-[?]yl)propyl]-2-methoxy-cyclohexanecarboxylate

Structural Information

Molecular Formula
C57H92N2O14
SMILES
C[C@@H]1CCCC/C=C(/[C@H](C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C1)C)OC)O)\C)C)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)C(=O)ON5CCCCC5)O)C)OC)\C
InChI
InChI=1S/C57H92N2O14/c1-35-19-13-11-14-20-36(2)47(68-8)33-43-24-22-41(7)57(67,72-43)53(63)54(64)59-28-18-15-21-45(59)56(66)71-48(34-46(60)37(3)30-40(6)51(62)52(70-10)50(61)39(5)29-35)38(4)31-42-23-25-44(49(32-42)69-9)55(65)73-58-26-16-12-17-27-58/h20,30,35,37-39,41-45,47-49,51-52,62,67H,11-19,21-29,31-34H2,1-10H3/b36-20+,40-30+/t35-,37-,38-,39-,41-,42+,43+,44-,45+,47+,48+,49-,51-,52+,57-/m1/s1
InChIKey
IKIODYSVYQDPSL-VGPNXBJZSA-N
Compound name
piperidin-1-yl (1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23R,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,28-dien-12-yl]propyl]-2-methoxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1028.6549 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.6622 331.7
[M+Na]+ 1051.6441 333.6
[M-H]- 1027.6476 325.0
[M+NH4]+ 1046.6887 329.1
[M+K]+ 1067.6181 311.5
[M+H-H2O]+ 1011.6522 304.3
[M+HCOO]- 1073.6531 329.1
[M+CH3COO]- 1087.6688 330.9
[M+Na-2H]- 1049.6296 346.9
[M]+ 1028.6544 336.9
[M]- 1028.6554 336.9
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.