CID 507586

(4r)-5-[(2s)-2-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]azetidin-1-yl]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C25H35ClN4O7S
SMILES
CC(C)COC(=O)N[C@H](CCC(=O)O)C(=O)N1CC[C@H]1C(=O)N[C@@H](CS)C(=O)NCCC2=CC=CC=C2Cl
InChI
InChI=1S/C25H35ClN4O7S/c1-15(2)13-37-25(36)29-18(7-8-21(31)32)24(35)30-12-10-20(30)23(34)28-19(14-38)22(33)27-11-9-16-5-3-4-6-17(16)26/h3-6,15,18-20,38H,7-14H2,1-2H3,(H,27,33)(H,28,34)(H,29,36)(H,31,32)/t18-,19+,20+/m1/s1
InChIKey
FNZSRNTZXMMZDI-AABGKKOBSA-N
Compound name
(4R)-5-[(2S)-2-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]azetidin-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.1915 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.19878 238.7
[M+Na]+ 593.18072 231.8
[M-H]- 569.18422 239.0
[M+NH4]+ 588.22532 232.7
[M+K]+ 609.15466 234.1
[M+H-H2O]+ 553.18876 222.0
[M+HCOO]- 615.18970 240.3
[M+CH3COO]- 629.20535 257.6
[M+Na-2H]- 591.16617 227.7
[M]+ 570.19095 251.2
[M]- 570.19205 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.