CID 3034091

[2-[bis[(2s)-2-aminopropanoyl]amino]-3-methylphenyl] (2s)-2-[[(2s)-2-(3-hydroxyhexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoate

Structural Information

Molecular Formula
C29H47N5O7
SMILES
CCCC(CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC1=CC=CC(=C1N(C(=O)[C@H](C)N)C(=O)[C@H](C)N)C)O
InChI
InChI=1S/C29H47N5O7/c1-9-11-20(35)14-22(36)32-23(15(2)3)26(37)33-24(16(4)5)29(40)41-21-13-10-12-17(6)25(21)34(27(38)18(7)30)28(39)19(8)31/h10,12-13,15-16,18-20,23-24,35H,9,11,14,30-31H2,1-8H3,(H,32,36)(H,33,37)/t18-,19-,20?,23-,24-/m0/s1
InChIKey
RDLCHWGKAXDQPM-FNKAFAPSSA-N
Compound name
[2-[bis[(2S)-2-aminopropanoyl]amino]-3-methylphenyl] (2S)-2-[[(2S)-2-(3-hydroxyhexanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.34753 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.354806 218.6
[M+Na]+ 600.336748 237.0
[M-H]- 576.340254 236.2
[M+NH4]+ 595.381353 234.3
[M+K]+ 616.310688 231.8
[M+H-H2O]+ 560.344790 222.2
[M+HCOO]- 622.345731 199.2
[M+CH3COO]- 636.361381 277.0
[M+Na-2H]- 598.322196 214.5
[M]+ 577.34698142 207.9
[M]- 577.34807858 207.9
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.