CID 507409

4-[[(1s)-2-methyl-1-[[(1s)-3-methyl-1-[[(1r)-2-oxo-2-(phenethylamino)-1-(sulfanylmethyl)ethyl]carbamoyl]butyl]carbamoyl]propyl]carbamoyloxymethyl]benzoic acid

Structural Information

Molecular Formula
C31H42N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C31H42N4O7S/c1-19(2)16-24(28(37)34-25(18-43)27(36)32-15-14-21-8-6-5-7-9-21)33-29(38)26(20(3)4)35-31(41)42-17-22-10-12-23(13-11-22)30(39)40/h5-13,19-20,24-26,43H,14-18H2,1-4H3,(H,32,36)(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t24-,25-,26-/m0/s1
InChIKey
DCQIBVFAMKRGAO-GSDHBNRESA-N
Compound name
4-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyloxymethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

614.2774 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.28468 248.7
[M+Na]+ 637.26662 241.4
[M-H]- 613.27012 250.2
[M+NH4]+ 632.31122 247.1
[M+K]+ 653.24056 241.9
[M+H-H2O]+ 597.27466 238.1
[M+HCOO]- 659.27560 256.6
[M+CH3COO]- 673.29125 271.2
[M+Na-2H]- 635.25207 239.1
[M]+ 614.27685 251.2
[M]- 614.27795 251.2
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.