CID 507472

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

Structural Information

Molecular Formula
C28H43BrN4O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=CC(=C1)Br)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C28H43BrN4O8S/c1-16(2)12-21(31-26(37)20(7-9-24(34)35)33-28(39)41-14-17(3)4)27(38)32-22(15-42)25(36)30-11-10-18-13-19(29)6-8-23(18)40-5/h6,8,13,16-17,20-22,42H,7,9-12,14-15H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t20-,21-,22-/m0/s1
InChIKey
RUDFEMBTNLEHNH-FKBYEOEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(5-bromo-2-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.1985 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.20578 263.7
[M+Na]+ 697.18772 275.9
[M-H]- 673.19122 272.4
[M+NH4]+ 692.23232 274.9
[M+K]+ 713.16166 271.8
[M+H-H2O]+ 657.19576 265.5
[M+HCOO]- 719.19670 251.5
[M+CH3COO]- 733.21235 273.2
[M+Na-2H]- 695.17317 253.4
[M]+ 674.19795 255.2
[M]- 674.19905 255.2
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.