CID 3012874

2h-pyrrolo[1,2-c]pyrimidin-8-ium, 1-amino-4a,5,6,7-tetrahydro-7-[(2s)-2-hydroxyundecyl]-3-methyl-4-[[4-[[(phenylmethoxy)carbonyl]amino]butoxy]carbonyl]-, (4as,7s)-

Structural Information

Molecular Formula
C32H51N4O5
SMILES
CCCCCCCCC[C@@H](C[C@@H]1CC[C@@H]2[N+]1=C(NC(=C2C(=O)OCCCCNC(=O)OCC3=CC=CC=C3)C)N)O
InChI
InChI=1S/C32H50N4O5/c1-3-4-5-6-7-8-12-17-27(37)22-26-18-19-28-29(24(2)35-31(33)36(26)28)30(38)40-21-14-13-20-34-32(39)41-23-25-15-10-9-11-16-25/h9-11,15-16,26-28,37H,3-8,12-14,17-23H2,1-2H3,(H3,33,34,35,38,39)/p+1/t26-,27-,28-/m0/s1
InChIKey
YJPKMSAGXNYABR-KCHLEUMXSA-O
Compound name
4-(phenylmethoxycarbonylamino)butyl (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

571.3859 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.39318 246.0
[M+Na]+ 594.37512 242.8
[M-H]- 570.37862 245.3
[M+NH4]+ 589.41972 246.9
[M+K]+ 610.34906 231.8
[M+H-H2O]+ 554.38316 237.5
[M+HCOO]- 616.38410 255.4
[M+CH3COO]- 630.39975 250.2
[M+Na-2H]- 592.36057 240.6
[M]+ 571.38535 246.5
[M]- 571.38645 246.5
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.