CID 507511

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

Structural Information

Molecular Formula
C33H44N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)C2C[C@H]2C3=CC=CC=C3
InChI
InChI=1S/C33H44N4O7S/c1-20(2)17-27(33(43)37-28(19-45)31(41)34-16-15-21-9-11-23(44-3)12-10-21)36-32(42)26(13-14-29(38)39)35-30(40)25-18-24(25)22-7-5-4-6-8-22/h4-12,20,24-28,45H,13-19H2,1-3H3,(H,34,41)(H,35,40)(H,36,42)(H,37,43)(H,38,39)/t24-,25?,26-,27-,28-/m0/s1
InChIKey
DRZXKFWYVKLLIS-KWMIJKRVSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.2931 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.30038 233.9
[M+Na]+ 663.28232 228.8
[M-H]- 639.28582 238.8
[M+NH4]+ 658.32692 227.9
[M+K]+ 679.25626 226.2
[M+H-H2O]+ 623.29036 225.2
[M+HCOO]- 685.29130 243.7
[M+CH3COO]- 699.30695 275.5
[M+Na-2H]- 661.26777 226.7
[M]+ 640.29255 240.0
[M]- 640.29365 240.0
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.