CID 497553

4-[[(1s)-2-[[(1s)-4-amino-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1-cyclohexyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C29H47N5O9S
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C2CCCCC2)NC(=O)CCC(=O)O
InChI
InChI=1S/C29H47N5O9S/c30-22(35)12-11-19(31-28(41)25(18-9-5-2-6-10-18)34-23(36)13-14-24(37)38)26(39)32-20(15-17-7-3-1-4-8-17)27(40)33-21(16-44)29(42)43/h17-21,25,44H,1-16H2,(H2,30,35)(H,31,41)(H,32,39)(H,33,40)(H,34,36)(H,37,38)(H,42,43)/t19-,20-,21-,25-/m0/s1
InChIKey
VLORPLQNHFVPKD-UKDJSQQHSA-N
Compound name
4-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.30945 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.31673 243.0
[M+Na]+ 664.29867 242.1
[M-H]- 640.30217 243.9
[M+NH4]+ 659.34327 246.4
[M+K]+ 680.27261 238.8
[M+H-H2O]+ 624.30671 222.8
[M+HCOO]- 686.30765 225.2
[M+CH3COO]- 700.32330 275.6
[M+Na-2H]- 662.28412 276.7
[M]+ 641.30890 275.2
[M]- 641.31000 275.2
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.