CID 21158560

Alcuronium

Structural Information

Molecular Formula
C44H50N4O2
SMILES
C=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)/C(=C\CO)/C1)CC2
InChI
InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1
InChIKey
MUQUYTSLDVKIOF-CHJKCJHBSA-N
Compound name
(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

281
References

2156
Patents

666.3934 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.40068 256.0
[M+Na]+ 689.38262 255.9
[M-H]- 665.38612 254.4
[M+NH4]+ 684.42722 260.9
[M+K]+ 705.35656 245.5
[M+H-H2O]+ 649.39066 245.8
[M+HCOO]- 711.39160 248.5
[M+CH3COO]- 725.40725 250.2
[M+Na-2H]- 687.36807 243.5
[M]+ 666.39285 250.8
[M]- 666.39395 250.8
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