CID 507443

(4s)-4-(tert-butoxycarbonylamino)-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)OC(C)(C)C
InChI
InChI=1S/C28H44N4O8S/c1-17(2)15-21(30-25(36)20(11-12-23(33)34)32-27(38)40-28(3,4)5)26(37)31-22(16-41)24(35)29-14-13-18-7-9-19(39-6)10-8-18/h7-10,17,20-22,41H,11-16H2,1-6H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)(H,33,34)/t20-,21-,22-/m0/s1
InChIKey
MZBFHYRREZKWPZ-FKBYEOEOSA-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-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.28796 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.29524 234.7
[M+Na]+ 619.27718 247.3
[M-H]- 595.28068 245.2
[M+NH4]+ 614.32178 246.2
[M+K]+ 635.25112 242.7
[M+H-H2O]+ 579.28522 235.0
[M+HCOO]- 641.28616 225.4
[M+CH3COO]- 655.30181 267.4
[M+Na-2H]- 617.26263 225.5
[M]+ 596.28741 228.8
[M]- 596.28851 228.8
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.