CID 13121618

(3e,5s,6s,7s,9r,11e,13e,15r,16r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

Structural Information

Molecular Formula
C29H47NO7
SMILES
CC[C@@H]1[C@H](/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)CO
InChI
InChI=1S/C29H47NO7/c1-8-25-22(17-31)11-9-10-12-24(32)19(3)15-20(4)28(18(2)13-14-26(33)36-25)37-29-27(34)23(30(6)7)16-21(5)35-29/h9-14,18-23,25,27-29,31,34H,8,15-17H2,1-7H3/b11-9+,12-10+,14-13+/t18-,19+,20-,21+,22+,23-,25+,27+,28+,29-/m0/s1
InChIKey
HREUKRQZLNMEFQ-KMWMHNJKSA-N
Compound name
(3E,5S,6S,7S,9R,11E,13E,15R,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-5,7,9-trimethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

521.33527 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.34255 229.7
[M+Na]+ 544.32449 232.4
[M-H]- 520.32799 235.0
[M+NH4]+ 539.36909 230.0
[M+K]+ 560.29843 232.9
[M+H-H2O]+ 504.33253 225.6
[M+HCOO]- 566.33347 238.3
[M+CH3COO]- 580.34912 246.9
[M+Na-2H]- 542.30994 220.0
[M]+ 521.33472 227.7
[M]- 521.33582 227.7
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

patents stripe