CID 118753182

Chembl3526893

Structural Information

Molecular Formula
C26H37N5O7S
SMILES
CC1=C(C(=CC(=C1O)C(C)(C)C)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CC2=NC=CN2
InChI
InChI=1S/C26H37N5O7S/c1-14-16(10-20-28-7-8-29-20)15(9-17(23(14)35)26(2,3)4)12-39-13-19(24(36)30-11-22(33)34)31-21(32)6-5-18(27)25(37)38/h7-9,18-19,35H,5-6,10-13,27H2,1-4H3,(H,28,29)(H,30,36)(H,31,32)(H,33,34)(H,37,38)/t18-,19-/m0/s1
InChIKey
KUQQUZZUJSDJSF-OALUTQOASA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[[5-tert-butyl-4-hydroxy-2-(1H-imidazol-2-ylmethyl)-3-methylphenyl]methylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.2414 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.24868 229.4
[M+Na]+ 586.23062 228.8
[M+NH4]+ 581.27522 226.9
[M+K]+ 602.20456 231.3
[M-H]- 562.23412 225.0
[M+Na-2H]- 584.21607 226.1
[M]+ 563.24085 227.2
[M]- 563.24195 227.2
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.