CID 507446

(4s)-4-(isobutoxycarbonylamino)-5-[[(1s)-3-methyl-1-[[(1r)-2-oxo-2-[2-(4-phenoxyphenyl)ethylamino]-1-(sulfanylmethyl)ethyl]carbamoyl]butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C33H46N4O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)OC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C33H46N4O8S/c1-21(2)18-27(35-31(41)26(14-15-29(38)39)37-33(43)44-19-22(3)4)32(42)36-28(20-46)30(40)34-17-16-23-10-12-25(13-11-23)45-24-8-6-5-7-9-24/h5-13,21-22,26-28,46H,14-20H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H,38,39)/t26-,27-,28-/m0/s1
InChIKey
NFPMKLXVWKSVAY-KCHLEUMXSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.30365 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.31093 258.3
[M+Na]+ 681.29287 249.7
[M-H]- 657.29637 259.3
[M+NH4]+ 676.33747 257.8
[M+K]+ 697.26681 250.9
[M+H-H2O]+ 641.30091 247.2
[M+HCOO]- 703.30185 237.2
[M+CH3COO]- 717.31750 278.6
[M+Na-2H]- 679.27832 248.5
[M]+ 658.30310 262.7
[M]- 658.30420 262.7
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.