CID 102209284

Em703

Structural Information

Molecular Formula
C36H63NO12
SMILES
CC[C@H]([C@](C)([C@@H]1[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)NC)O)C)C)C)O)O
InChI
InChI=1S/C36H63NO12/c1-13-24(38)36(10,42)31-19(4)27-17(2)15-35(9,49-27)30(48-33-26(39)23(37-11)14-18(3)44-33)20(5)28(21(6)32(41)47-31)46-25-16-34(8,43-12)29(40)22(7)45-25/h18-26,28-31,33,37-40,42H,13-16H2,1-12H3/t18-,19+,20+,21-,22+,23+,24-,25+,26-,28+,29+,30-,31+,33+,34-,35-,36-/m1/s1
InChIKey
XOBMIYSKMVYGLU-DWHVFYFZSA-N
Compound name
(2R,3S,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

701.435 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.44228 266.5
[M+Na]+ 724.42422 269.8
[M-H]- 700.42772 263.2
[M+NH4]+ 719.46882 267.0
[M+K]+ 740.39816 260.1
[M+H-H2O]+ 684.43226 254.7
[M+HCOO]- 746.43320 268.3
[M+CH3COO]- 760.44885 283.5
[M+Na-2H]- 722.40967 289.6
[M]+ 701.43445 271.9
[M]- 701.43555 271.9
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