CID 9916730

Fmrf

Structural Information

Molecular Formula
C29H41N7O5S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C29H41N7O5S/c1-42-16-14-23(34-25(37)21(30)17-19-9-4-2-5-10-19)27(39)35-22(13-8-15-33-29(31)32)26(38)36-24(28(40)41)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H,34,37)(H,35,39)(H,36,38)(H,40,41)(H4,31,32,33)/t21-,22-,23-,24-/m0/s1
InChIKey
QXYYONMTJKILDK-ZJZGAYNASA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1112
References

0
Patents

599.289 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.29628 235.0
[M+Na]+ 622.27822 231.6
[M+NH4]+ 617.32282 233.6
[M+K]+ 638.25216 230.8
[M-H]- 598.28172 235.6
[M+Na-2H]- 620.26367 234.9
[M]+ 599.28845 233.6
[M]- 599.28955 233.6
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.