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

3
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

literature stripe

Patent stripe

patents stripe