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

49
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 208.2
[M+Na]+ 444.28729 215.0
[M-H]- 420.29079 211.4
[M+NH4]+ 439.33189 228.6
[M+K]+ 460.26123 207.3
[M+H-H2O]+ 404.29533 199.9
[M+HCOO]- 466.29627 210.6
[M+CH3COO]- 480.31192 214.8
[M+Na-2H]- 442.27274 208.2
[M]+ 421.29752 203.9
[M]- 421.29862 203.9
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.