CID 118753146

Rzn45t7dvu

Structural Information

Molecular Formula
C26H39N5O7S
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=NCCN2
InChI
InChI=1S/C26H39N5O7S/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/h9,18-19,35H,5-8,10-13,27H2,1-4H3,(H,28,29)(H,30,36)(H,31,32)(H,33,34)(H,37,38)/t18-,19-/m0/s1
InChIKey
WVSZQBAWWDGCDM-OALUTQOASA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[[5-tert-butyl-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-hydroxy-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

565.257 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.26428 231.3
[M+Na]+ 588.24622 227.9
[M-H]- 564.24972 228.4
[M+NH4]+ 583.29082 230.4
[M+K]+ 604.22016 225.6
[M+H-H2O]+ 548.25426 223.3
[M+HCOO]- 610.25520 234.3
[M+CH3COO]- 624.27085 254.3
[M+Na-2H]- 586.23167 222.8
[M]+ 565.25645 231.0
[M]- 565.25755 231.0
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.