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 238.5
[M+Na]+ 585.27552 258.4
[M-H]- 561.27902 256.5
[M+NH4]+ 580.32012 246.5
[M+K]+ 601.24946 244.8
[M+H-H2O]+ 545.28356 212.9
[M+HCOO]- 607.28450 236.0
[M+CH3COO]- 621.30015 263.1
[M+Na-2H]- 583.26097 272.7
[M]+ 562.28575 218.2
[M]- 562.28685 218.2
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.