CID 481474

(4s)-4-[[(2s)-2-(tert-butoxycarbonylamino)-4-hydroxy-4-oxo-butanoyl]-tert-butyl-amino]-5-[tert-butyl-[(1s)-1-[[(1s)-1-[(2s)-2-[[(1s)-1-(2-methoxy-2-oxo-acetyl)but-3-enyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C44H72N6O14
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC=C)C(=O)C(=O)OC)NC(=O)[C@H](C(C)C)N(C(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C44H72N6O14/c1-16-18-26(34(55)40(61)63-15)45-35(56)28-19-17-22-48(28)39(60)32(24(2)3)47-36(57)33(25(4)5)50(43(9,10)11)38(59)29(20-21-30(51)52)49(42(6,7)8)37(58)27(23-31(53)54)46-41(62)64-44(12,13)14/h16,24-29,32-33H,1,17-23H2,2-15H3,(H,45,56)(H,46,62)(H,47,57)(H,51,52)(H,53,54)/t26-,27-,28-,29-,32-,33-/m0/s1
InChIKey
DHISWMARUOPHPF-ODNAPOIPSA-N
Compound name
(4S)-4-[tert-butyl-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[tert-butyl-[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-methoxy-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

908.5107 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.51798 261.2
[M+Na]+ 931.49992 258.0
[M-H]- 907.50342 270.3
[M+NH4]+ 926.54452 263.8
[M+K]+ 947.47386 249.0
[M+H-H2O]+ 891.50796 239.3
[M+HCOO]- 953.50890 264.6
[M+CH3COO]- 967.52455 323.3
[M+Na-2H]- 929.48537 297.2
[M]+ 908.51015 296.1
[M]- 908.51125 296.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.