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 279.0
[M+Na]+ 928.22439 285.4
[M-H]- 904.22789 278.0
[M+NH4]+ 923.26899 282.9
[M+K]+ 944.19833 280.6
[M+H-H2O]+ 888.23243 276.6
[M+HCOO]- 950.23337 283.8
[M+CH3COO]- 964.24902 286.6
[M+Na-2H]- 926.20984 308.5
[M]+ 905.23462 304.2
[M]- 905.23572 304.2
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.