CID 507569

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]propyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C25H37ClN4O7S
SMILES
CC[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C25H37ClN4O7S/c1-4-18(28-24(35)19(9-10-21(31)32)30-25(36)37-13-15(2)3)23(34)29-20(14-38)22(33)27-12-11-16-7-5-6-8-17(16)26/h5-8,15,18-20,38H,4,9-14H2,1-3H3,(H,27,33)(H,28,35)(H,29,34)(H,30,36)(H,31,32)/t18-,19-,20-/m0/s1
InChIKey
OCAYFVDKTBJCBF-UFYCRDLUSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.20715 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.21443 233.8
[M+Na]+ 595.19637 229.4
[M-H]- 571.19987 233.5
[M+NH4]+ 590.24097 244.0
[M+K]+ 611.17031 228.2
[M+H-H2O]+ 555.20441 225.9
[M+HCOO]- 617.20535 225.2
[M+CH3COO]- 631.22100 260.4
[M+Na-2H]- 593.18182 224.7
[M]+ 572.20660 239.8
[M]- 572.20770 239.8
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.