CID 497574

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

Structural Information

Molecular Formula
C29H48N4O8
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)CCC(=O)O
InChI
InChI=1S/C29H48N4O8/c1-5-18(4)24(32-25(37)20(15-17(2)3)30-22(34)11-12-23(35)36)27(39)31-21(16-19-9-7-6-8-10-19)26(38)33-29(13-14-29)28(40)41/h17-21,24H,5-16H2,1-4H3,(H,30,34)(H,31,39)(H,32,37)(H,33,38)(H,35,36)(H,40,41)/t18-,20-,21-,24-/m0/s1
InChIKey
GGLUZRWPYYORNH-FVLCUVFVSA-N
Compound name
1-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-(3-carboxypropanoylamino)-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

580.3472 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.35448 223.6
[M+Na]+ 603.33642 239.2
[M-H]- 579.33992 235.8
[M+NH4]+ 598.38102 235.5
[M+K]+ 619.31036 233.2
[M+H-H2O]+ 563.34446 227.0
[M+HCOO]- 625.34540 212.5
[M+CH3COO]- 639.36105 265.2
[M+Na-2H]- 601.32187 218.3
[M]+ 580.34665 220.4
[M]- 580.34775 220.4
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.