PubChemLite - 4-(diaminomethylideneamino)butyl (6r,10s)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate (C25H46N6O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC[C@H]1CC2CCC3N2C(=N[C@@H](C3C(=O)OCCCCN=C(N)N)C)N1

InChI

InChI=1S/C25H46N6O2/c1-3-4-5-6-7-8-9-12-19-17-20-13-14-21-22(18(2)29-25(30-19)31(20)21)23(32)33-16-11-10-15-28-24(26)27/h18-22H,3-17H2,1-2H3,(H,29,30)(H4,26,27,28)/t18-,19+,20?,21?,22?/m1/s1

InChIKey

ADTVXWWEQNJMHD-SDMFIQJWSA-N

Compound name

4-(diaminomethylideneamino)butyl (6R,10S)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	463.37551	218.8
[M+Na]+	485.35745	217.4
[M-H]-	461.36095	215.4
[M+NH4]+	480.40205	225.8
[M+K]+	501.33139	212.3
[M+H-H2O]+	445.36549	208.5
[M+HCOO]-	507.36643	227.7
[M+CH3COO]-	521.38208	247.1
[M+Na-2H]-	483.34290	213.2
[M]+	462.36768	216.4
[M]-	462.36878	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.37551

218.8

[M+Na]+

485.35745

217.4

[M-H]-

461.36095

215.4

[M+NH4]+

480.40205

225.8

[M+K]+

501.33139

212.3

[M+H-H2O]+

445.36549

208.5

[M+HCOO]-

507.36643

227.7

[M+CH3COO]-

521.38208

247.1

[M+Na-2H]-

483.34290

213.2

[M]+

462.36768

216.4

[M]-

462.36878

216.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-(diaminomethylideneamino)butyl (6r,10s)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe