CID 23644586

Day

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 218.0
[M+Na]+ 512.26455 230.1
[M+NH4]+ 507.30915 230.0
[M+K]+ 528.23849 222.1
[M-H]- 488.26805 222.0
[M+Na-2H]- 510.25000 221.5
[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.