CID 511579

(1r)-1-[[(4r)-1-[(2s)-2-[[(2s)-2-[[(2r)-2-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-2-cyclohexyl-acetyl]amino]-3,3-dimethyl-butanoyl]-4-[(2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C51H63N7O13
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N2C[C@@H](CC2C(=O)N[C@@]3(CC3C=C)C(=O)O)OC4=CC(=NC5=CC=CC=C54)C6=CC=CC=C6)C(C)(C)C
InChI
InChI=1S/C51H63N7O13/c1-6-31-26-51(31,49(69)70)57-46(66)38-23-32(71-39-24-36(29-15-9-7-10-16-29)53-34-20-14-13-19-33(34)39)27-58(38)48(68)43(50(3,4)5)56-47(67)42(30-17-11-8-12-18-30)55-44(64)35(21-22-40(60)61)54-45(65)37(25-41(62)63)52-28(2)59/h6-7,9-10,13-16,19-20,24,30-32,35,37-38,42-43H,1,8,11-12,17-18,21-23,25-27H2,2-5H3,(H,52,59)(H,54,65)(H,55,64)(H,56,67)(H,57,66)(H,60,61)(H,62,63)(H,69,70)/t31?,32-,35-,37+,38?,42+,43-,51-/m1/s1
InChIKey
WDEUAQIKTRWOOO-PELJCUGRSA-N
Compound name
(1R)-1-[[(4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

981.44836 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.45564 277.6
[M+Na]+ 1004.4376 280.1
[M-H]- 980.44108 282.7
[M+NH4]+ 999.48218 280.5
[M+K]+ 1020.4115 271.6
[M+H-H2O]+ 964.44562 250.9
[M+HCOO]- 1026.4466 281.0
[M+CH3COO]- 1040.4622 283.5
[M+Na-2H]- 1002.4230 307.2
[M]+ 981.44781 311.1
[M]- 981.44891 311.1
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.