CID 5459919

13-hydroxylupanine

Structural Information

Molecular Formula
C15H24N2O2
SMILES
C1C[C@@H]2[C@@H]3C[C@H](CN2C(=O)C1)[C@H]4C[C@H](CCN4C3)O
InChI
InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/m1/s1
InChIKey
JVYKIBAJVKEZSQ-RKQHYHRCSA-N
Compound name
(1R,2R,9R,10R,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

119
Patents

264.18378 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.19106 162.1
[M+Na]+ 287.17300 165.1
[M-H]- 263.17650 160.1
[M+NH4]+ 282.21760 178.2
[M+K]+ 303.14694 160.4
[M+H-H2O]+ 247.18104 153.4
[M+HCOO]- 309.18198 166.6
[M+CH3COO]- 323.19763 169.3
[M+Na-2H]- 285.15845 164.5
[M]+ 264.18323 151.9
[M]- 264.18433 151.9
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