CID 507054

1-[[(2s)-3-cyclohexyl-2-[[(2s,3s)-2-[[(2s)-2-[[(2r)-5-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C34H55N5O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C34H55N5O11/c1-5-20(4)28(32(48)37-24(18-21-9-7-6-8-10-21)31(47)39-34(15-16-34)33(49)50)38-30(46)23(17-19(2)3)36-29(45)22(11-13-26(41)42)35-25(40)12-14-27(43)44/h19-24,28H,5-18H2,1-4H3,(H,35,40)(H,36,45)(H,37,48)(H,38,46)(H,39,47)(H,41,42)(H,43,44)(H,49,50)/t20-,22+,23-,24-,28-/m0/s1
InChIKey
ZPBWNCIAJDGHJX-HHUBCNRQSA-N
Compound name
1-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-4-carboxy-2-(3-carboxypropanoylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

709.38983 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.39711 235.3
[M+Na]+ 732.37905 235.1
[M-H]- 708.38255 239.3
[M+NH4]+ 727.42365 237.7
[M+K]+ 748.35299 228.4
[M+H-H2O]+ 692.38709 213.0
[M+HCOO]- 754.38803 239.1
[M+CH3COO]- 768.40368 288.3
[M+Na-2H]- 730.36450 272.1
[M]+ 709.38928 265.0
[M]- 709.39038 265.0
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.