CID 507473

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

Structural Information

Molecular Formula
C29H46N4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=CC(=C1)OC)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C29H46N4O9S/c1-17(2)13-22(31-27(37)21(8-10-25(34)35)33-29(39)42-15-18(3)4)28(38)32-23(16-43)26(36)30-12-11-19-14-20(40-5)7-9-24(19)41-6/h7,9,14,17-18,21-23,43H,8,10-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t21-,22-,23-/m0/s1
InChIKey
LRCLNYPEGBSXAD-VABKMULXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2,5-dimethoxyphenyl)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

626.2985 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.30578 248.7
[M+Na]+ 649.28772 261.0
[M-H]- 625.29122 258.4
[M+NH4]+ 644.33232 260.9
[M+K]+ 665.26166 256.3
[M+H-H2O]+ 609.29576 250.8
[M+HCOO]- 671.29670 235.5
[M+CH3COO]- 685.31235 274.7
[M+Na-2H]- 647.27317 238.2
[M]+ 626.29795 241.7
[M]- 626.29905 241.7
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.