CID 5743103

[(1r,7r)-7-[[(3r,4as)-3-methyl-3,4,4a,5,6,7-hexahydro-2h-pyrrolo[1,2-c]pyrimidin-8-ium-1-yl]amino]-1-methyl-octyl] (4as,7s)-1-amino-7-[(2s)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2h-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate

Structural Information

Molecular Formula
C37H68N6O3
SMILES
CCCCCCCCC[C@@H](C[C@@H]1CC[C@@H]2[N+]1=C(NC(=C2C(=O)O[C@H](C)CCCCC[C@@H](C)NC3=[N+]4CCC[C@H]4C[C@H](N3)C)C)N)O
InChI
InChI=1S/C37H66N6O3/c1-6-7-8-9-10-11-15-20-32(44)25-31-21-22-33-34(29(5)41-36(38)43(31)33)35(45)46-28(4)18-14-12-13-17-26(2)39-37-40-27(3)24-30-19-16-23-42(30)37/h26-28,30-33,44H,6-25H2,1-5H3,(H3,38,39,40,41,45)/p+2/t26-,27-,28-,30+,31+,32+,33+/m1/s1
InChIKey
ZKSZSQDYYLFUQV-ZLHFRYBLSA-P
Compound name
[(2R,8R)-8-[[(3R,4aS)-3-methyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-1-yl]amino]nonan-2-yl] (4aS,7S)-1-amino-7-[(2S)-2-hydroxyundecyl]-3-methyl-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.5353 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.54258 264.6
[M+Na]+ 667.52452 257.8
[M-H]- 643.52802 260.9
[M+NH4]+ 662.56912 262.2
[M+K]+ 683.49846 240.6
[M+H-H2O]+ 627.53256 259.5
[M+HCOO]- 689.53350 262.8
[M+CH3COO]- 703.54915 258.7
[M+Na-2H]- 665.50997 255.8
[M]+ 644.53475 258.4
[M]- 644.53585 258.4
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.