CID 170454995

(3r,4s,5s,6r,7r,11r,12r,13s,14r)-6-[(2s,3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-9,12,13-trihydroxy-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
C38H69NO14
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)C(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)(C)OC)(C)O)C)O)(C)O
InChI
InChI=1S/C38H69NO14/c1-15-25-38(10,46)30(42)22(5)29(41)35(7,45)18-37(9,48-14)32(53-34-27(40)24(39(11)12)16-19(2)49-34)20(3)28(21(4)33(44)51-25)52-26-17-36(8,47-13)31(43)23(6)50-26/h19-28,30-32,34,40,42-43,45-46H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25-,26+,27-,28+,30-,31+,32-,34+,35?,36-,37-,38-/m1/s1
InChIKey
KKQOUUQJWIIWGR-GYBBGWQYSA-N
Compound name
(3R,4S,5S,6R,7R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-9,12,13-trihydroxy-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

763.4718 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.479076 259.3
[M+Na]+ 786.461018 263.9
[M-H]- 762.464524 256.4
[M+NH4]+ 781.505623 259.6
[M+K]+ 802.434958 244.0
[M+H-H2O]+ 746.469060 245.5
[M+HCOO]- 808.470001 261.2
[M+CH3COO]- 822.485651 293.9
[M+Na-2H]- 784.446466 288.8
[M]+ 763.47125142 263.7
[M]- 763.47234858 263.7
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.