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

1
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

patents stripe