CID 16130669

Chembl414151

Structural Information

Molecular Formula
C66H75N9O21
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)COC4=CC=CC=C4NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)C(=O)OC
InChI
InChI=1S/C66H75N9O21/c1-36(2)28-45(57(84)71-50(34-56(82)83)62(89)70-47(31-39-17-23-42(77)24-18-39)60(87)74-51(65(92)93)32-40-19-25-43(78)26-20-40)69-61(88)49(33-55(80)81)72-58(85)46(30-38-15-21-41(76)22-16-38)67-54(79)35-96-53-14-8-7-12-44(53)68-59(86)48(29-37-10-5-4-6-11-37)73-63(90)52-13-9-27-75(52)64(91)66(94)95-3/h4-8,10-12,14-26,36,45-52,76-78H,9,13,27-35H2,1-3H3,(H,67,79)(H,68,86)(H,69,88)(H,70,89)(H,71,84)(H,72,85)(H,73,90)(H,74,87)(H,80,81)(H,82,83)(H,92,93)/t45-,46-,47-,48+,49-,50-,51-,52-/m0/s1
InChIKey
QNCHYPYDOWZLHA-RXBIWMBOSA-N
Compound name
(3S)-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-[2-[[(2R)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]phenoxy]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1329.5077 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1330.5150 354.6
[M+Na]+ 1352.4969 349.0
[M-H]- 1328.5004 366.6
[M+NH4]+ 1347.5415 356.2
[M+K]+ 1368.4709 345.5
[M+H-H2O]+ 1312.5050 324.0
[M+HCOO]- 1374.5059 354.3
[M+CH3COO]- 1388.5216 354.6
[M+Na-2H]- 1350.4824 391.8
[M]+ 1329.5072 385.9
[M]- 1329.5082 385.9
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.