CID 9918079

Alemcinal

Structural Information

Molecular Formula
C38H67NO10
SMILES
CC[C@@H]1[C@@H]([C@@H]([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[C@@H](O3)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)CC)O)C)C)C)O)C
InChI
InChI=1S/C38H67NO10/c1-14-28-23(6)30(40)24(7)32-20(3)17-38(11,49-32)34(48-36-31(41)27(39(12)15-2)16-21(4)45-36)25(8)33(26(9)35(42)46-28)47-29-19-37(10,43-13)18-22(5)44-29/h21-31,33-34,36,40-41H,14-19H2,1-13H3/t21-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31-,33+,34-,36+,37+,38-/m1/s1
InChIKey
IWTSXJNGTTXMFK-KTQUSEMZSA-N
Compound name
(2R,3S,4R,5R,8R,9S,10S,11R,12R)-5-ethyl-11-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

102
Patents

697.4765 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.48378 268.5
[M+Na]+ 720.46572 275.8
[M-H]- 696.46922 275.2
[M+NH4]+ 715.51032 266.9
[M+K]+ 736.43966 274.8
[M+H-H2O]+ 680.47376 268.5
[M+HCOO]- 742.47470 273.9
[M+CH3COO]- 756.49035 287.5
[M+Na-2H]- 718.45117 295.6
[M]+ 697.47595 279.2
[M]- 697.47705 279.2
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