CID 513014

Chembl98729

Structural Information

Molecular Formula
C41H62N6O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@H](CC(=O)N2CCCC2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCC3=CC=CC=C3
InChI
InChI=1S/C41H62N6O10/c1-24(2)22-29(39(54)55)43-38(53)34(41(40(56)57)18-10-11-19-41)46-35(50)28(23-31(49)47-20-12-13-21-47)42-36(51)33(26(5)6)45-37(52)32(25(3)4)44-30(48)17-16-27-14-8-7-9-15-27/h7-9,14-15,24-26,28-29,32-34H,10-13,16-23H2,1-6H3,(H,42,51)(H,43,53)(H,44,48)(H,45,52)(H,46,50)(H,54,55)(H,56,57)/t28-,29-,32-,33-,34+/m0/s1
InChIKey
KHGXQGMNQMAHKJ-QSAKORRRSA-N
Compound name
1-[(1S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

798.45276 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.46004 267.5
[M+Na]+ 821.44198 266.4
[M-H]- 797.44548 274.5
[M+NH4]+ 816.48658 270.7
[M+K]+ 837.41592 264.7
[M+H-H2O]+ 781.45002 243.6
[M+HCOO]- 843.45096 271.1
[M+CH3COO]- 857.46661 304.0
[M+Na-2H]- 819.42743 296.8
[M]+ 798.45221 306.5
[M]- 798.45331 306.5
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.