CID 157010356

Noradrenaline (l-)

Structural Information

Molecular Formula
C41H45O23
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O
InChI
InChI=1S/C41H44O23/c1-14-36(63-26(46)7-4-15-2-5-17(42)6-3-15)31(51)35(55)39(58-14)57-13-25-28(48)29(49)33(53)40(62-25)61-24-12-19-22(59-37(24)16-8-20(44)27(47)21(45)9-16)10-18(43)11-23(19)60-41-34(54)30(50)32(52)38(56)64-41/h2-12,14,25,28-36,38-41,48-56H,13H2,1H3,(H4-,42,43,44,45,46,47)/p+1/t14-,25+,28+,29+,30-,31-,32+,33+,34+,35+,36-,38-,39-,40+,41-/m0/s1
InChIKey
KDJOUYPDRNJKNA-GIECZLCYSA-O
Compound name
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

905.23517 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.24245 277.9
[M+Na]+ 928.22439 279.4
[M+NH4]+ 923.26899 279.6
[M+K]+ 944.19833 286.0
[M-H]- 904.22789 274.4
[M+Na-2H]- 926.20984 302.7
[M]+ 905.23462 278.2
[M]- 905.23572 278.2
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.