CID 497573

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

Structural Information

Molecular Formula
C31H50N4O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C(=O)O)NC(=O)[C@H](C3CCCCC3)NC(=O)CCC(=O)O
InChI
InChI=1S/C31H50N4O8/c1-3-19(2)25(34-29(41)26(21-12-8-5-9-13-21)33-23(36)14-15-24(37)38)28(40)32-22(18-20-10-6-4-7-11-20)27(39)35-31(16-17-31)30(42)43/h19-22,25-26H,3-18H2,1-2H3,(H,32,40)(H,33,36)(H,34,41)(H,35,39)(H,37,38)(H,42,43)/t19-,22-,25-,26-/m0/s1
InChIKey
KNDOTYUEUQFFFP-UBZHHNTMSA-N
Compound name
1-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-(3-carboxypropanoylamino)-2-cyclohexylacetyl]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

606.36285 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.37013 222.6
[M+Na]+ 629.35207 213.6
[M-H]- 605.35557 224.6
[M+NH4]+ 624.39667 237.4
[M+K]+ 645.32601 214.8
[M+H-H2O]+ 589.36011 217.8
[M+HCOO]- 651.36105 227.9
[M+CH3COO]- 665.37670 267.9
[M+Na-2H]- 627.33752 213.3
[M]+ 606.36230 217.3
[M]- 606.36340 217.3
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.