CID 9807954

Pefachrome(r) fxa*

Structural Information

Molecular Formula
C25H38N8O7
SMILES
COC(=O)N[C@H](CC1CCCCC1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C25H38N8O7/c1-40-25(37)32-20(14-16-6-3-2-4-7-16)22(35)29-15-21(34)31-19(8-5-13-28-24(26)27)23(36)30-17-9-11-18(12-10-17)33(38)39/h9-12,16,19-20H,2-8,13-15H2,1H3,(H,29,35)(H,30,36)(H,31,34)(H,32,37)(H4,26,27,28)/t19-,20+/m0/s1
InChIKey
ZRXBRYKOGADHIN-VQTJNVASSA-N
Compound name
methyl N-[(2R)-3-cyclohexyl-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.2863 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.29358 238.6
[M+Na]+ 585.27552 242.0
[M+NH4]+ 580.32012 226.5
[M+K]+ 601.24946 247.9
[M-H]- 561.27902 223.4
[M+Na-2H]- 583.26097 252.5
[M]+ 562.28575 239.2
[M]- 562.28685 239.2
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.