CID 118753588

Chembl3544709

Structural Information

Molecular Formula
C42H65NO12
SMILES
C[C@@H]1C[C@@H]([C@@H](C2CC(C(O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)O)O)/C)O)C)O)OC
InChI
InChI=1S/C42H65NO12/c1-8-11-29-17-23(2)16-24(3)18-35(53-7)37(48)36-20-26(5)42(52,55-36)39(49)40(50)43-15-10-9-12-30(43)41(51)54-38(27(6)32(45)22-33(29)46)25(4)19-28-13-14-31(44)34(47)21-28/h8,17,19,24,26-32,34-38,44-45,47-48,52H,1,9-16,18,20-22H2,2-7H3/b23-17+,25-19+/t24-,26?,27+,28-,29+,30-,31+,32-,34+,35-,36?,37-,38+,42?/m0/s1
InChIKey
HYZMTZWWIIJDPV-SGUIJPSRSA-N
Compound name
(9S,12S,13R,14S,17R,18E,21S,23S,24S)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14,24-trihydroxy-23-methoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.4507 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.457976 279.5
[M+Na]+ 798.439918 282.3
[M-H]- 774.443424 273.8
[M+NH4]+ 793.484523 278.2
[M+K]+ 814.413858 268.9
[M+H-H2O]+ 758.447960 257.5
[M+HCOO]- 820.448901 279.3
[M+CH3COO]- 834.464551 282.3
[M+Na-2H]- 796.425366 293.9
[M]+ 775.45015142 281.3
[M]- 775.45124858 281.3
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.