CID 460445

Mcs-670

Structural Information

Molecular Formula
C20H31N5O4
SMILES
CCCN(CCCC[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)C)C(=O)N(C)N=O
InChI
InChI=1S/C20H31N5O4/c1-4-13-25(20(28)24(3)23-29)14-9-8-12-18(22-16(2)26)19(27)21-15-17-10-6-5-7-11-17/h5-7,10-11,18H,4,8-9,12-15H2,1-3H3,(H,21,27)(H,22,26)/t18-/m0/s1
InChIKey
PUFIBAHYLNBWJV-SFHVURJKSA-N
Compound name
(2S)-2-acetamido-N-benzyl-6-[[methyl(nitroso)carbamoyl]-propylamino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.2376 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.24488 202.3
[M+Na]+ 428.22682 201.2
[M-H]- 404.23032 208.1
[M+NH4]+ 423.27142 212.4
[M+K]+ 444.20076 203.1
[M+H-H2O]+ 388.23486 191.5
[M+HCOO]- 450.23580 228.2
[M+CH3COO]- 464.25145 244.5
[M+Na-2H]- 426.21227 200.8
[M]+ 405.23705 206.6
[M]- 405.23815 206.6
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.