CID 170455932

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

Structural Information

Molecular Formula
C38H69NO14
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]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(CO)OC)C)C)O)(C)O
InChI
InChI=1S/C38H69NO14/c1-14-26-37(9,46)31(43)21(4)28(41)19(2)16-38(18-40,48-13)33(53-35-29(42)25(39(10)11)15-20(3)49-35)22(5)30(23(6)34(45)51-26)52-27-17-36(8,47-12)32(44)24(7)50-27/h19-27,29-33,35,40,42-44,46H,14-18H2,1-13H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38+/m1/s1
InChIKey
VJLYJXOUPRJKTC-LIIZIJDPSA-N
Compound name
(3R,4S,5S,6R,7S,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-(hydroxymethyl)-7-methoxy-3,5,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.4718 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.479076 267.0
[M+Na]+ 786.461018 271.1
[M-H]- 762.464524 263.5
[M+NH4]+ 781.505623 267.1
[M+K]+ 802.434958 252.7
[M+H-H2O]+ 746.469060 252.9
[M+HCOO]- 808.470001 268.5
[M+CH3COO]- 822.485651 294.8
[M+Na-2H]- 784.446466 295.7
[M]+ 763.47125142 271.1
[M]- 763.47234858 271.1
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.