CID 515350

(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-acetamido-3-methyl-pentanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C26H43N5O9
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)C
InChI
InChI=1S/C26H43N5O9/c1-6-15(4)22(27-16(5)32)25(38)29-17(12-20(33)31-9-7-8-10-31)23(36)28-18(13-21(34)35)24(37)30-19(26(39)40)11-14(2)3/h14-15,17-19,22H,6-13H2,1-5H3,(H,27,32)(H,28,36)(H,29,38)(H,30,37)(H,34,35)(H,39,40)/t15?,17-,18-,19-,22-/m0/s1
InChIKey
HVCUDZVWAPBKOG-DEOTYOTPSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.3061 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.31338 225.3
[M+Na]+ 592.29532 243.3
[M-H]- 568.29882 243.3
[M+NH4]+ 587.33992 241.8
[M+K]+ 608.26926 236.6
[M+H-H2O]+ 552.30336 229.5
[M+HCOO]- 614.30430 206.9
[M+CH3COO]- 628.31995 263.5
[M+Na-2H]- 590.28077 219.5
[M]+ 569.30555 217.3
[M]- 569.30665 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.