CID 460441

Mcs-664

Structural Information

Molecular Formula
C19H29N5O4
SMILES
CCCN(CCC[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)C)C(=O)N(C)N=O
InChI
InChI=1S/C19H29N5O4/c1-4-12-24(19(27)23(3)22-28)13-8-11-17(21-15(2)25)18(26)20-14-16-9-6-5-7-10-16/h5-7,9-10,17H,4,8,11-14H2,1-3H3,(H,20,26)(H,21,25)/t17-/m0/s1
InChIKey
KKPMREIERHDVFX-KRWDZBQOSA-N
Compound name
(2S)-2-acetamido-N-benzyl-5-[[methyl(nitroso)carbamoyl]-propylamino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.22195 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.22923 197.8
[M+Na]+ 414.21117 197.2
[M-H]- 390.21467 203.8
[M+NH4]+ 409.25577 208.6
[M+K]+ 430.18511 199.3
[M+H-H2O]+ 374.21921 187.3
[M+HCOO]- 436.22015 224.1
[M+CH3COO]- 450.23580 241.6
[M+Na-2H]- 412.19662 196.8
[M]+ 391.22140 201.8
[M]- 391.22250 201.8
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.