CID 4549313

Substance p(8-11) cation

Structural Information

Molecular Formula
C22H35N5O4S
SMILES
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N
InChI
InChI=1S/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)
InChIKey
JIJRURCWBONLPN-UHFFFAOYSA-N
Compound name
N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.24097 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.24825 215.6
[M+Na]+ 488.23019 211.1
[M-H]- 464.23369 215.2
[M+NH4]+ 483.27479 220.7
[M+K]+ 504.20413 209.9
[M+H-H2O]+ 448.23823 205.4
[M+HCOO]- 510.23917 227.3
[M+CH3COO]- 524.25482 248.7
[M+Na-2H]- 486.21564 207.0
[M]+ 465.24042 213.8
[M]- 465.24152 213.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.