CID 513011

Chembl96993

Structural Information

Molecular Formula
C44H62N6O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C44H62N6O10/c1-26(2)21-34(44(59)60)47-41(56)33(25-36(52)53)45-40(55)32(24-35(51)50-19-13-14-20-50)46-42(57)37(27(3)4)49-43(58)38(28(5)6)48-39(54)31(22-29-15-9-7-10-16-29)23-30-17-11-8-12-18-30/h7-12,15-18,26-28,31-34,37-38H,13-14,19-25H2,1-6H3,(H,45,55)(H,46,57)(H,47,56)(H,48,54)(H,49,58)(H,52,53)(H,59,60)/t32-,33-,34-,37-,38-/m0/s1
InChIKey
AGVDOEDTEWLKPJ-GMQPWBGISA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

834.45276 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.46004 280.4
[M+Na]+ 857.44198 279.6
[M-H]- 833.44548 287.7
[M+NH4]+ 852.48658 283.8
[M+K]+ 873.41592 273.9
[M+H-H2O]+ 817.45002 255.5
[M+HCOO]- 879.45096 284.0
[M+CH3COO]- 893.46661 312.5
[M+Na-2H]- 855.42743 312.7
[M]+ 834.45221 325.2
[M]- 834.45331 325.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.