CID 507474

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

Structural Information

Molecular Formula
C28H44N4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC(=C(C=C1)O)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C28H44N4O9S/c1-16(2)12-20(30-26(37)19(7-9-24(34)35)32-28(39)41-14-17(3)4)27(38)31-21(15-42)25(36)29-11-10-18-6-8-22(33)23(13-18)40-5/h6,8,13,16-17,19-21,33,42H,7,9-12,14-15H2,1-5H3,(H,29,36)(H,30,37)(H,31,38)(H,32,39)(H,34,35)/t19-,20-,21-/m0/s1
InChIKey
CTKHTUQGYKXYIN-ACRUOGEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(4-hydroxy-3-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

612.2829 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.29018 243.2
[M+Na]+ 635.27212 254.5
[M-H]- 611.27562 252.7
[M+NH4]+ 630.31672 253.1
[M+K]+ 651.24606 249.7
[M+H-H2O]+ 595.28016 244.2
[M+HCOO]- 657.28110 228.8
[M+CH3COO]- 671.29675 270.3
[M+Na-2H]- 633.25757 232.4
[M]+ 612.28235 234.8
[M]- 612.28345 234.8
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.