CID 3012875

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

Structural Information

Molecular Formula
C27H40N3O4
SMILES
CC1=C(C2CC[C@H]([N+]2=C(N1)N)C[C@H](CCCCCCOCC3=CC=CC=C3)O)C(=O)OCC=C
InChI
InChI=1S/C27H39N3O4/c1-3-16-34-26(32)25-20(2)29-27(28)30-22(14-15-24(25)30)18-23(31)13-9-4-5-10-17-33-19-21-11-7-6-8-12-21/h3,6-8,11-12,22-24,31H,1,4-5,9-10,13-19H2,2H3,(H2,28,29,32)/p+1/t22-,23-,24?/m0/s1
InChIKey
SRSGCKQIZOZZEX-NTZARQNWSA-O
Compound name
prop-2-enyl (7S)-1-amino-7-[(2S)-2-hydroxy-8-phenylmethoxyoctyl]-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

2
References

0
Patents

470.30188 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.30916 221.9
[M+Na]+ 493.29110 222.5
[M-H]- 469.29460 222.0
[M+NH4]+ 488.33570 227.4
[M+K]+ 509.26504 210.5
[M+H-H2O]+ 453.29914 214.3
[M+HCOO]- 515.30008 232.7
[M+CH3COO]- 529.31573 228.9
[M+Na-2H]- 491.27655 218.4
[M]+ 470.30133 220.8
[M]- 470.30243 220.8
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

No patent data available for this compound.