CID 154699854

Ns00117581

Structural Information

Molecular Formula
C43H67NO12
SMILES
C[C@@H]1C[C@@H]([C@H]([C@H]2C[C@H]([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)OC)O)/C)O)C)O)OC
InChI
InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(54-8)38(48)37-21-27(5)43(52,56-37)40(49)41(50)44-16-11-10-13-31(44)42(51)55-39(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37+,38+,39-,43+/m0/s1
InChIKey
OKRZOXIQNKYTBL-HEMCNEAFSA-N
Compound name
(1R,9S,12R,13R,14S,17R,18E,21S,23S,24R,25R,27R)-1,14,24-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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

789.4663 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.47358 283.7
[M+Na]+ 812.45552 286.6
[M-H]- 788.45902 278.3
[M+NH4]+ 807.50012 282.5
[M+K]+ 828.42946 272.5
[M+H-H2O]+ 772.46356 261.7
[M+HCOO]- 834.46450 283.4
[M+CH3COO]- 848.48015 290.3
[M+Na-2H]- 810.44097 298.1
[M]+ 789.46575 285.7
[M]- 789.46685 285.7
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.