CID 184178

Em-523

Structural Information

Molecular Formula
C38H67NO12
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C2=C(C[C@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)CC)O)C)C)C)O)(C)O
InChI
InChI=1S/C38H67NO12/c1-14-26-38(11,44)31(41)21(5)29-19(3)17-37(10,51-29)33(50-35-28(40)25(39(12)15-2)16-20(4)46-35)22(6)30(23(7)34(43)48-26)49-27-18-36(9,45-13)32(42)24(8)47-27/h20-28,30-33,35,40-42,44H,14-18H2,1-13H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,30+,31-,32+,33-,35+,36-,37+,38-/m1/s1
InChIKey
UTTLXGDLSXWDJI-OTELOYJSSA-N
Compound name
(2R,3R,4S,5R,8R,9S,10S,11R,12S)-5-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

20
Patents

729.4663 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.47358 265.0
[M+Na]+ 752.45552 268.9
[M-H]- 728.45902 262.3
[M+NH4]+ 747.50012 265.8
[M+K]+ 768.42946 256.8
[M+H-H2O]+ 712.46356 253.5
[M+HCOO]- 774.46450 267.1
[M+CH3COO]- 788.48015 290.1
[M+Na-2H]- 750.44097 289.9
[M]+ 729.46575 271.4
[M]- 729.46685 271.4
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.