CID 507574

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

Structural Information

Molecular Formula
C34H41ClN4O7S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)N[C@@H](CS)C(=O)NCCC3=CC=CC=C3Cl
InChI
InChI=1S/C34H41ClN4O7S/c1-21(2)19-46-34(45)39-27(14-15-30(40)41)32(43)37-28(18-24-11-7-10-22-8-3-5-12-25(22)24)33(44)38-29(20-47)31(42)36-17-16-23-9-4-6-13-26(23)35/h3-13,21,27-29,47H,14-20H2,1-2H3,(H,36,42)(H,37,43)(H,38,44)(H,39,45)(H,40,41)/t27-,28-,29-/m0/s1
InChIKey
OFRWBTKMYFUTJD-AWCRTANDSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.23846 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.24574 255.4
[M+Na]+ 707.22768 249.5
[M-H]- 683.23118 258.0
[M+NH4]+ 702.27228 253.3
[M+K]+ 723.20162 248.1
[M+H-H2O]+ 667.23572 246.7
[M+HCOO]- 729.23666 259.3
[M+CH3COO]- 743.25231 280.9
[M+Na-2H]- 705.21313 249.6
[M]+ 684.23791 262.0
[M]- 684.23901 262.0
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.