Structural Information

Molecular Formula
C30H37N2O4
SMILES
C[C@@H]1C[C@H]2[C@@H]3C=C(C4=CC5=C(C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)CN=[N+]5C6=CC=CC=C6)C
InChI
InChI=1S/C30H37N2O4/c1-17-10-21-23-11-18(2)30(36,26(35)16-33)29(23,4)14-25(34)27(21)28(3)13-19-15-31-32(24(19)12-22(17)28)20-8-6-5-7-9-20/h5-10,12,18,21,23,25,27,33-34,36H,11,13-16H2,1-4H3/q+1/t18-,21+,23+,25+,27-,28+,29+,30+/m1/s1
InChIKey
JERJRPXQYWIWKM-UFVJYOHBSA-N
Compound name
1-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6-aza-7-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),6,9,11-tetraen-17-yl]-2-hydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.27533 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.28261 224.5
[M+Na]+ 512.26455 231.4
[M-H]- 488.26805 228.3
[M+NH4]+ 507.30915 240.1
[M+K]+ 528.23849 218.3
[M+H-H2O]+ 472.27259 217.9
[M+HCOO]- 534.27353 228.1
[M+CH3COO]- 548.28918 230.7
[M+Na-2H]- 510.25000 223.3
[M]+ 489.27478 221.6
[M]- 489.27588 221.6
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.