CID 6475022

L6 & fl

Structural Information

Molecular Formula
C43H69NO13
SMILES
CC[C@H]1/C=C(/[C@@H]([C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)O)\C
InChI
InChI=1S/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3/b23-18+,25-17+/t24-,26-,27-,28+,29+,30+,31-,32+,34-,35+,36+,37+,38-,39-,43-/m1/s1
InChIKey
NOQNPBXNHMZMTC-HPYNPCQASA-N
Compound name
(1R,9S,12S,13R,14S,17S,18E,20R,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

807.47687 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.48415 288.9
[M+Na]+ 830.46609 291.4
[M-H]- 806.46959 282.0
[M+NH4]+ 825.51069 287.1
[M+K]+ 846.44003 273.1
[M+H-H2O]+ 790.47413 268.0
[M+HCOO]- 852.47507 288.1
[M+CH3COO]- 866.49072 291.0
[M+Na-2H]- 828.45154 306.9
[M]+ 807.47632 291.2
[M]- 807.47742 291.2
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

No patent data available for this compound.