CID 457393

Acasp-glu-dif-glu-cha-fab

Structural Information

Molecular Formula
C45H56F2N6O15
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChI
InChI=1S/C45H56F2N6O15/c1-24(54)48-32(23-36(59)60)43(65)49-29(18-20-35(57)58)41(63)53-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)44(66)50-28(17-19-34(55)56)40(62)52-31(21-25-11-5-2-6-12-25)42(64)51-30(22-33(46)47)39(61)45(67)68/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,48,54)(H,49,65)(H,50,66)(H,51,64)(H,52,62)(H,53,63)(H,55,56)(H,57,58)(H,59,60)(H,67,68)/t28-,29-,30-,31-,32-,38-/m0/s1
InChIKey
FIGPTAABOPCRSH-BHTNCQBCSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3,3-diphenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

958.3772 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.38448 297.2
[M+Na]+ 981.36642 291.7
[M-H]- 957.36992 305.5
[M+NH4]+ 976.41102 299.0
[M+K]+ 997.34036 286.5
[M+H-H2O]+ 941.37446 271.0
[M+HCOO]- 1003.3754 298.9
[M+CH3COO]- 1017.3911 300.9
[M+Na-2H]- 979.35187 335.9
[M]+ 958.37665 334.4
[M]- 958.37775 334.4
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.