CID 170455357

(3r,4s,5s,6r,7r,9r,11r,12r,13s,14r)-6-[(2s,4s,6r)-4-(dimethylamino)-6-methyl-3-oxooxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2r,4r,5s,6s)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

Structural Information

Molecular Formula
C38H67NO13
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3C(=O)[C@H](C[C@H](O3)C)N(C)C)(C)OC)C)C)O)(C)O
InChI
InChI=1S/C38H67NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,30-33,35,42-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey
OIDNZNIOFVGJQC-PRIPPOOJSA-N
Compound name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-6-methyl-3-oxooxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.46124 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.468516 265.6
[M+Na]+ 768.450458 269.9
[M-H]- 744.453964 262.5
[M+NH4]+ 763.495063 265.8
[M+K]+ 784.424398 250.2
[M+H-H2O]+ 728.458500 251.3
[M+HCOO]- 790.459441 267.3
[M+CH3COO]- 804.475091 294.7
[M+Na-2H]- 766.435906 294.1
[M]+ 745.46069142 270.7
[M]- 745.46178858 270.7
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.