CID 443295

N-formyl-met-leu-phe

Structural Information

Molecular Formula
C21H31N3O5S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)NC=O
InChI
InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1
InChIKey
PRQROPMIIGLWRP-BZSNNMDCSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7108
References

9202
Patents

437.19846 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.20574 203.3
[M+Na]+ 460.18768 204.7
[M+NH4]+ 455.23228 204.8
[M+K]+ 476.16162 202.0
[M-H]- 436.19118 201.2
[M+Na-2H]- 458.17313 202.4
[M]+ 437.19791 202.3
[M]- 437.19901 202.3
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