CID 497575

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

Structural Information

Molecular Formula
C30H50N4O8
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)CCCC(=O)O
InChI
InChI=1S/C30H50N4O8/c1-5-19(4)25(33-26(38)21(16-18(2)3)31-23(35)12-9-13-24(36)37)28(40)32-22(17-20-10-7-6-8-11-20)27(39)34-30(14-15-30)29(41)42/h18-22,25H,5-17H2,1-4H3,(H,31,35)(H,32,40)(H,33,38)(H,34,39)(H,36,37)(H,41,42)/t19-,21-,22-,25-/m0/s1
InChIKey
KDGPIFURWMECGR-RHQSAMMMSA-N
Compound name
1-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-(4-carboxybutanoylamino)-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

594.36285 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.37013 226.8
[M+Na]+ 617.35207 242.2
[M-H]- 593.35557 238.7
[M+NH4]+ 612.39667 238.6
[M+K]+ 633.32601 236.6
[M+H-H2O]+ 577.36011 230.0
[M+HCOO]- 639.36105 215.2
[M+CH3COO]- 653.37670 267.8
[M+Na-2H]- 615.33752 221.1
[M]+ 594.36230 223.6
[M]- 594.36340 223.6
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.