CID 507488

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

Structural Information

Molecular Formula
C25H40N4O7S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CSC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C25H40N4O7S2/c1-15(2)11-19(24(34)28-20(13-37)22(32)26-9-7-17-8-10-38-14-17)27-23(33)18(5-6-21(30)31)29-25(35)36-12-16(3)4/h8,10,14-16,18-20,37H,5-7,9,11-13H2,1-4H3,(H,26,32)(H,27,33)(H,28,34)(H,29,35)(H,30,31)/t18-,19-,20-/m0/s1
InChIKey
YNTYVEZXRJTLCE-UFYCRDLUSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-sulfanyl-1-(2-thiophen-3-ylethylamino)propan-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

2
Patents

572.2338 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.24108 238.7
[M+Na]+ 595.22302 231.3
[M-H]- 571.22652 247.5
[M+NH4]+ 590.26762 251.9
[M+K]+ 611.19696 230.7
[M+H-H2O]+ 555.23106 229.4
[M+HCOO]- 617.23200 228.1
[M+CH3COO]- 631.24765 259.1
[M+Na-2H]- 593.20847 228.6
[M]+ 572.23325 236.0
[M]- 572.23435 236.0
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

patents stripe