CID 170611696

Schembl30705122

Structural Information

Molecular Formula
C21H29N3O
SMILES
C1CC[C@H]2[C@H](C1)N[C@@]34N2C(=O)CC[C@@H]3CN(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C21H29N3O/c25-20-11-10-17-15-23(14-16-6-2-1-3-7-16)13-12-21(17)22-18-8-4-5-9-19(18)24(20)21/h1-3,6-7,17-19,22H,4-5,8-15H2/t17-,18+,19+,21+/m1/s1
InChIKey
VJFDETKBPVQFDG-JKBKZWBZSA-N
Compound name
(1S,6R,11S,16S)-4-benzyl-4,10,17-triazatetracyclo[8.7.0.01,6.011,16]heptadecan-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

339.23105 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.23833 185.9
[M+Na]+ 362.22027 188.3
[M-H]- 338.22377 187.6
[M+NH4]+ 357.26487 199.7
[M+K]+ 378.19421 181.0
[M+H-H2O]+ 322.22831 173.8
[M+HCOO]- 384.22925 191.1
[M+CH3COO]- 398.24490 191.7
[M+Na-2H]- 360.20572 184.7
[M]+ 339.23050 174.3
[M]- 339.23160 174.3
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

patents stripe