CID 507442

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

Structural Information

Molecular Formula
C28H44N4O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C28H44N4O8S/c1-17(2)14-22(30-26(36)21(10-11-24(33)34)32-28(38)40-15-18(3)4)27(37)31-23(16-41)25(35)29-13-12-19-6-8-20(39-5)9-7-19/h6-9,17-18,21-23,41H,10-16H2,1-5H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)(H,33,34)/t21-,22-,23-/m0/s1
InChIKey
RZSLXCZYZZGKOD-VABKMULXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(4-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

596.28796 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.29524 242.0
[M+Na]+ 619.27718 255.2
[M-H]- 595.28068 251.2
[M+NH4]+ 614.32178 253.4
[M+K]+ 635.25112 249.8
[M+H-H2O]+ 579.28522 244.4
[M+HCOO]- 641.28616 229.3
[M+CH3COO]- 655.30181 268.5
[M+Na-2H]- 617.26263 232.4
[M]+ 596.28741 234.5
[M]- 596.28851 234.5
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.