CID 58974612

Ils-920

Structural Information

Molecular Formula
C57H86N2O14
SMILES
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/[C@H]3CC[C@@H]([C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]4CCCCN4C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]5CC[C@H]([C@@H](C5)OC)O)C)/C)O)OC)C)C)N(O3)C6=CC=CC=C6)/C)OC
InChI
InChI=1S/C57H86N2O14/c1-33-26-37(5)51(62)53(70-10)52(63)38(6)27-34(2)47(61)32-49(35(3)28-40-20-24-46(60)50(30-40)69-9)71-56(66)45-18-14-15-25-58(45)55(65)54(64)57(67)39(7)19-21-42(72-57)31-48(68-8)36(4)29-43-22-23-44(33)59(73-43)41-16-12-11-13-17-41/h11-13,16-17,27,29,33-35,37,39-40,42-46,48-50,52-53,60,63,67H,14-15,18-26,28,30-32H2,1-10H3/b36-29+,38-27+/t33-,34+,35+,37+,39+,40-,42-,43+,44-,45-,46+,48-,49-,50+,52+,53-,57+/m0/s1
InChIKey
WZFNBQBUDJACCD-ZSYWEHCUSA-N
Compound name
(1R,2E,4S,6S,9R,10R,18S,21S,24R,25E,27R,28R,30R,32S,33S)-10,27-dihydroxy-21-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-4,28-dimethoxy-3,9,24,26,30,32-hexamethyl-34-phenyl-20,35,38-trioxa-13,34-diazatetracyclo[31.2.2.16,10.013,18]octatriaconta-2,25-diene-11,12,19,23,29-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

1022.6079 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.6152 311.1
[M+Na]+ 1045.5971 314.3
[M-H]- 1021.6006 304.5
[M+NH4]+ 1040.6417 309.9
[M+K]+ 1061.5711 299.1
[M+H-H2O]+ 1005.6052 296.1
[M+HCOO]- 1067.6061 310.4
[M+CH3COO]- 1081.6218 312.0
[M+Na-2H]- 1043.5826 314.5
[M]+ 1022.6074 318.5
[M]- 1022.6084 318.5
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

patents stripe