CID 5273377

(1r,2s)-1-[[(2s,4r)-1-[(2s)-2-[[(2s)-2-[[(2r)-2-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-2-cyclohexyl-acetyl]amino]-3,3-dimethyl-butanoyl]-4-[(2-phenyl-3-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C50H61N7O13
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)O)OC4=CC5=CC=CC=C5N=C4C6=CC=CC=C6)C(C)(C)C
InChI
InChI=1S/C50H61N7O13/c1-6-31-25-50(31,48(68)69)56-45(65)36-22-32(70-37-21-30-19-13-14-20-33(30)52-40(37)28-15-9-7-10-16-28)26-57(36)47(67)42(49(3,4)5)55-46(66)41(29-17-11-8-12-18-29)54-44(64)35(24-39(61)62)53-43(63)34(23-38(59)60)51-27(2)58/h6-7,9-10,13-16,19-21,29,31-32,34-36,41-42H,1,8,11-12,17-18,22-26H2,2-5H3,(H,51,58)(H,53,63)(H,54,64)(H,55,66)(H,56,65)(H,59,60)(H,61,62)(H,68,69)/t31-,32-,34+,35-,36+,41+,42-,50-/m1/s1
InChIKey
YWMPYGLGZCMTBW-WRSOMOPOSA-N
Compound name
(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-3-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

967.43274 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.44002 275.0
[M+Na]+ 990.42196 277.6
[M-H]- 966.42546 280.1
[M+NH4]+ 985.46656 278.0
[M+K]+ 1006.3959 269.2
[M+H-H2O]+ 950.43000 248.4
[M+HCOO]- 1012.4309 278.5
[M+CH3COO]- 1026.4466 281.0
[M+Na-2H]- 988.40741 304.6
[M]+ 967.43219 308.6
[M]- 967.43329 308.6
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.