CID 115028

Paspaline

Structural Information

Molecular Formula
C28H39NO2
SMILES
C[C@@]12CC[C@H](O[C@H]1CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C5=C(C4)C6=CC=CC=C6N5)C)C)C(C)(C)O
InChI
InChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1
InChIKey
WLAIEIMDXUAGPY-HSECPPETSA-N
Compound name
2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

61
Patents

421.29807 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.30535 205.5
[M+Na]+ 444.28729 215.2
[M+NH4]+ 439.33189 219.1
[M+K]+ 460.26123 205.7
[M-H]- 420.29079 209.0
[M+Na-2H]- 442.27274 207.0
[M]+ 421.29752 208.5
[M]- 421.29862 208.5
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