CID 507426

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

Structural Information

Molecular Formula
C34H48N4O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1OCC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C34H48N4O8S/c1-22(2)18-27(36-32(42)26(14-15-30(39)40)38-34(44)46-19-23(3)4)33(43)37-28(21-47)31(41)35-17-16-25-12-8-9-13-29(25)45-20-24-10-6-5-7-11-24/h5-13,22-23,26-28,47H,14-21H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,39,40)/t26-,27-,28-/m0/s1
InChIKey
HQQGYEIIEFENPE-KCHLEUMXSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[2-(2-phenylmethoxyphenyl)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

672.3193 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.32658 262.2
[M+Na]+ 695.30852 253.2
[M-H]- 671.31202 257.7
[M+NH4]+ 690.35312 261.0
[M+K]+ 711.28246 254.2
[M+H-H2O]+ 655.31656 250.9
[M+HCOO]- 717.31750 240.0
[M+CH3COO]- 731.33315 281.3
[M+Na-2H]- 693.29397 252.0
[M]+ 672.31875 242.1
[M]- 672.31985 242.1
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.