CID 71608050

159351-68-5

Structural Information

Molecular Formula
C59H97NO14Si
SMILES
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO[Si](C)(C)C(C)(C)C)C)/C)O)OC)C)C)/C)OC
InChI
InChI=1S/C59H97NO14Si/c1-37-21-17-16-18-22-38(2)49(68-11)35-45-26-24-43(7)59(67,74-45)55(64)56(65)60-28-20-19-23-46(60)57(66)73-50(36-47(61)39(3)32-42(6)53(63)54(70-13)52(62)41(5)31-37)40(4)33-44-25-27-48(51(34-44)69-12)71-29-30-72-75(14,15)58(8,9)10/h16-18,21-22,32,37,39-41,43-46,48-51,53-54,63,67H,19-20,23-31,33-36H2,1-15H3/b18-16+,21-17+,38-22+,42-32+/t37-,39-,40-,41-,43-,44+,45+,46+,48-,49+,50+,51-,53-,54+,59-/m1/s1
InChIKey
OCAIMYVVCQFDKI-JFPHMNFRSA-N
Compound name
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1071.6678 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1072.6751 328.4
[M+Na]+ 1094.6570 334.0
[M-H]- 1070.6605 325.4
[M+NH4]+ 1089.7016 327.9
[M+K]+ 1110.6310 308.4
[M+H-H2O]+ 1054.6651 302.3
[M+HCOO]- 1116.6660 328.0
[M+CH3COO]- 1130.6817 329.9
[M+Na-2H]- 1092.6425 347.0
[M]+ 1071.6673 336.6
[M]- 1071.6683 336.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.