CID 10100083

Fmrfamide

Structural Information

Molecular Formula
C29H42N8O4S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C29H42N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/t21-,22-,23-,24-/m0/s1
InChIKey
WCSPDMCSKYUFBX-ZJZGAYNASA-N
Compound name
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1117
References

620
Patents

598.305 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.31228 240.1
[M+Na]+ 621.29422 231.7
[M-H]- 597.29772 242.1
[M+NH4]+ 616.33882 238.5
[M+K]+ 637.26816 231.5
[M+H-H2O]+ 581.30226 227.8
[M+HCOO]- 643.30320 253.4
[M+CH3COO]- 657.31885 281.2
[M+Na-2H]- 619.27967 232.8
[M]+ 598.30445 235.0
[M]- 598.30555 235.0
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

patents stripe