CID 129715718

Ly467711

Structural Information

Molecular Formula
C21H29N5O3
SMILES
CC(C)COC(=O)[C@H]1C[C@H]2C[C@@H](CC[C@H]2CN1)OC3=CC=CC=C3C4=NNN=N4
InChI
InChI=1S/C21H29N5O3/c1-13(2)12-28-21(27)18-10-15-9-16(8-7-14(15)11-22-18)29-19-6-4-3-5-17(19)20-23-25-26-24-20/h3-6,13-16,18,22H,7-12H2,1-2H3,(H,23,24,25,26)/t14-,15+,16+,18+/m0/s1
InChIKey
ZOQOMMJLTPWGSU-BVIKNXMNSA-N
Compound name
2-methylpropyl (3R,4aS,6R,8aR)-6-[2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.22705 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.23433 197.6
[M+Na]+ 422.21627 199.5
[M-H]- 398.21977 197.4
[M+NH4]+ 417.26087 201.9
[M+K]+ 438.19021 193.6
[M+H-H2O]+ 382.22431 185.3
[M+HCOO]- 444.22525 203.1
[M+CH3COO]- 458.24090 202.0
[M+Na-2H]- 420.20172 194.4
[M]+ 399.22650 191.1
[M]- 399.22760 191.1
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.