CID 5271059

Acasp-d-dif-dif-glu-cha-cyo

Structural Information

Molecular Formula
C54H62N6O13S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC5CCCCC5)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C54H62N6O13S/c1-32(61)55-40(30-43(64)65)51(69)59-47(45(36-23-13-5-14-24-36)37-25-15-6-16-26-37)53(71)60-46(44(34-19-9-3-10-20-34)35-21-11-4-12-22-35)52(70)56-38(27-28-42(62)63)49(67)57-39(29-33-17-7-2-8-18-33)50(68)58-41(31-74)48(66)54(72)73/h3-6,9-16,19-26,33,38-41,44-47,74H,2,7-8,17-18,27-31H2,1H3,(H,55,61)(H,56,70)(H,57,67)(H,58,68)(H,59,69)(H,60,71)(H,62,63)(H,64,65)(H,72,73)/t38-,39-,40-,41-,46-,47+/m0/s1
InChIKey
JFKGFLVZCXWCLG-QGIMVBEVSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3,3-diphenylpropanoyl]amino]-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1034.4095 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.4168 310.9
[M+Na]+ 1057.3987 311.4
[M-H]- 1033.4022 321.4
[M+NH4]+ 1052.4433 315.6
[M+K]+ 1073.3727 303.4
[M+H-H2O]+ 1017.4068 284.0
[M+HCOO]- 1079.4077 315.0
[M+CH3COO]- 1093.4234 316.6
[M+Na-2H]- 1055.3842 349.6
[M]+ 1034.4090 363.0
[M]- 1034.4100 363.0
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.