CID 6476847

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

Structural Information

Molecular Formula
C56H91N3O14
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)ON5CCNCC5)O)C)OC)\C
InChI
InChI=1S/C56H91N3O14/c1-34-16-12-11-13-17-35(2)46(68-8)32-42-21-19-40(7)56(67,72-42)52(63)53(64)59-25-15-14-18-44(59)55(66)71-47(33-45(60)36(3)29-39(6)50(62)51(70-10)49(61)38(5)28-34)37(4)30-41-20-22-43(48(31-41)69-9)54(65)73-58-26-23-57-24-27-58/h17,29,34,36-38,40-44,46-48,50-51,57,62,67H,11-16,18-28,30-33H2,1-10H3/b35-17+,39-29+/t34-,36-,37-,38-,40-,41+,42+,43-,44+,46+,47+,48-,50-,51+,56-/m1/s1
InChIKey
BOOYBSLPBQBUKQ-IQWOMIBUSA-N
Compound name
piperazin-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

1029.6501 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.6574 325.0
[M+Na]+ 1052.6393 326.5
[M-H]- 1028.6428 316.8
[M+NH4]+ 1047.6839 321.9
[M+K]+ 1068.6133 304.2
[M+H-H2O]+ 1012.6474 297.4
[M+HCOO]- 1074.6483 322.1
[M+CH3COO]- 1088.6640 324.0
[M+Na-2H]- 1050.6248 338.3
[M]+ 1029.6496 329.2
[M]- 1029.6506 329.2
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.