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
2
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]+ 790.473576 283.7
[M+Na]+ 812.455518 286.6
[M-H]- 788.459024 278.3
[M+NH4]+ 807.500123 282.5
[M+K]+ 828.429458 272.5
[M+H-H2O]+ 772.463560 261.7
[M+HCOO]- 834.464501 283.4
[M+CH3COO]- 848.480151 290.3
[M+Na-2H]- 810.440966 298.1
[M]+ 789.46575142 285.7
[M]- 789.46684858 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.