CID 5278493

1-[[(2s,4r)-1-[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-cyclohexyl-propanoyl]amino]-3-methyl-butanoyl]-4-benzyloxy-pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C40H56N6O13
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OCC3=CC=CC=C3)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C40H56N6O13/c1-22(2)33(38(56)46-20-26(59-21-25-12-8-5-9-13-25)17-30(46)37(55)45-40(14-15-40)39(57)58)44-36(54)27(16-24-10-6-4-7-11-24)42-35(53)29(19-32(50)51)43-34(52)28(18-31(48)49)41-23(3)47/h5,8-9,12-13,22,24,26-30,33H,4,6-7,10-11,14-21H2,1-3H3,(H,41,47)(H,42,53)(H,43,52)(H,44,54)(H,45,55)(H,48,49)(H,50,51)(H,57,58)/t26-,27+,28+,29+,30+,33+/m1/s1
InChIKey
XUYOLXCUSOHQDO-CHZSMQLQSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

828.39056 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.39784 256.1
[M+Na]+ 851.37978 255.9
[M-H]- 827.38328 260.8
[M+NH4]+ 846.42438 258.3
[M+K]+ 867.35372 251.2
[M+H-H2O]+ 811.38782 230.8
[M+HCOO]- 873.38876 259.2
[M+CH3COO]- 887.40441 262.3
[M+Na-2H]- 849.36523 287.5
[M]+ 828.39001 285.6
[M]- 828.39111 285.6
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.