CID 460277

Crambescin a

Structural Information

Molecular Formula
C22H40N6O2
SMILES
CCCCCCCCCC1C(=C2CCCN2C(=N1)N)C(=O)OCCCCN=C(N)N
InChI
InChI=1S/C22H40N6O2/c1-2-3-4-5-6-7-8-12-17-19(18-13-11-15-28(18)22(25)27-17)20(29)30-16-10-9-14-26-21(23)24/h17H,2-16H2,1H3,(H2,25,27)(H4,23,24,26)
InChIKey
CNYOJFKISRGTCX-UHFFFAOYSA-N
Compound name
4-(diaminomethylideneamino)butyl 1-amino-3-nonyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

420.3213 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.32858 205.2
[M+Na]+ 443.31052 205.7
[M-H]- 419.31402 205.1
[M+NH4]+ 438.35512 214.3
[M+K]+ 459.28446 201.8
[M+H-H2O]+ 403.31856 194.9
[M+HCOO]- 465.31950 223.1
[M+CH3COO]- 479.33515 241.4
[M+Na-2H]- 441.29597 201.2
[M]+ 420.32075 204.6
[M]- 420.32185 204.6
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.