CID 6442095

Fr 900523

Structural Information

Molecular Formula
C42H67NO12
SMILES
C[C@@H]1C[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](CC(=O)[C@@H](/C=C(/C1)\C)C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
InChI
InChI=1S/C42H67NO12/c1-23-16-24(2)18-35(52-8)38-36(53-9)20-27(5)42(50,55-38)39(47)40(48)43-15-11-10-12-30(43)41(49)54-37(28(6)33(46)22-32(45)25(3)17-23)26(4)19-29-13-14-31(44)34(21-29)51-7/h17,19,24-25,27-31,33-38,44,46,50H,10-16,18,20-22H2,1-9H3/b23-17+,26-19+/t24-,25+,27+,28+,29-,30-,31+,33-,34+,35-,36-,37+,38+,42+/m0/s1
InChIKey
UBQBKOBGHRTZRG-UPAXIQFWSA-N
Compound name
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-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

112
Patents

777.4663 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.47358 287.6
[M+Na]+ 800.45552 290.1
[M-H]- 776.45902 280.7
[M+NH4]+ 795.50012 285.8
[M+K]+ 816.42946 271.8
[M+H-H2O]+ 760.46356 266.2
[M+HCOO]- 822.46450 286.8
[M+CH3COO]- 836.48015 291.4
[M+Na-2H]- 798.44097 304.9
[M]+ 777.46575 290.2
[M]- 777.46685 290.2
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

patents stripe