CID 503485

(4s)-5-[[(1s)-1-[[(1r)-2-(benzylamino)-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-(tert-butoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C26H40N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C26H40N4O7S/c1-16(2)13-19(24(35)29-20(15-38)22(33)27-14-17-9-7-6-8-10-17)28-23(34)18(11-12-21(31)32)30-25(36)37-26(3,4)5/h6-10,16,18-20,38H,11-15H2,1-5H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36)(H,31,32)/t18-,19-,20-/m0/s1
InChIKey
IVPGWQINJKEEMV-UFYCRDLUSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.2618 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.26908 225.1
[M+Na]+ 575.25102 238.8
[M-H]- 551.25452 235.4
[M+NH4]+ 570.29562 235.8
[M+K]+ 591.22496 227.9
[M+H-H2O]+ 535.25906 223.7
[M+HCOO]- 597.26000 216.6
[M+CH3COO]- 611.27565 258.3
[M+Na-2H]- 573.23647 225.5
[M]+ 552.26125 218.9
[M]- 552.26235 218.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.