CID 481472

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

Structural Information

Molecular Formula
C46H75N7O13
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CC=C)C(=O)C(=O)NCC=C)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/C46H75N7O13/c1-16-19-28(36(58)39(61)47-23-17-2)48-37(59)30-20-18-24-51(30)42(64)34(26(3)4)50-38(60)35(27(5)6)53(45(10,11)12)41(63)31(21-22-32(54)55)52(44(7,8)9)40(62)29(25-33(56)57)49-43(65)66-46(13,14)15/h16-17,26-31,34-35H,1-2,18-25H2,3-15H3,(H,47,61)(H,48,59)(H,49,65)(H,50,60)(H,54,55)(H,56,57)/t28-,29+,30+,31+,34+,35+/m1/s1
InChIKey
QHBSJUDIEMHRGY-CDYQKWESSA-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-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hex-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

933.5423 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.54958 269.6
[M+Na]+ 956.53152 266.0
[M-H]- 932.53502 278.4
[M+NH4]+ 951.57612 272.1
[M+K]+ 972.50546 257.9
[M+H-H2O]+ 916.53956 247.1
[M+HCOO]- 978.54050 272.6
[M+CH3COO]- 992.55615 330.2
[M+Na-2H]- 954.51697 307.0
[M]+ 933.54175 305.4
[M]- 933.54285 305.4
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.