CID 454084

Mtlnf

Structural Information

Molecular Formula
C28H44N6O8S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)N)O
InChI
InChI=1S/C28H44N6O8S/c1-15(2)12-19(32-27(40)23(16(3)35)34-24(37)18(29)10-11-43-4)25(38)31-20(14-22(30)36)26(39)33-21(28(41)42)13-17-8-6-5-7-9-17/h5-9,15-16,18-21,23,35H,10-14,29H2,1-4H3,(H2,30,36)(H,31,38)(H,32,40)(H,33,39)(H,34,37)(H,41,42)/t16-,18+,19+,20+,21+,23+/m1/s1
InChIKey
KDUKZPLBJVMRGZ-KULQPPLZSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.2941 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.30138 245.6
[M+Na]+ 647.28332 246.8
[M-H]- 623.28682 249.6
[M+NH4]+ 642.32792 230.7
[M+K]+ 663.25726 241.9
[M+H-H2O]+ 607.29136 226.4
[M+HCOO]- 669.29230 196.1
[M+CH3COO]- 683.30795 278.3
[M+Na-2H]- 645.26877 282.0
[M]+ 624.29355 289.1
[M]- 624.29465 289.1
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.