CID 444196

Skf 107457

Structural Information

Molecular Formula
C29H47N5O7
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)N
InChI
InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1
InChIKey
IUDCAKKZLXFOQA-QJAPXLAMSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

2
Patents

577.34753 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.35481 221.2
[M+Na]+ 600.33675 239.0
[M-H]- 576.34025 237.9
[M+NH4]+ 595.38135 235.2
[M+K]+ 616.31069 233.3
[M+H-H2O]+ 560.34479 224.4
[M+HCOO]- 622.34573 200.4
[M+CH3COO]- 636.36138 272.6
[M+Na-2H]- 598.32220 216.3
[M]+ 577.34698 210.1
[M]- 577.34808 210.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.