CID 515351

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

Structural Information

Molecular Formula
C32H55N5O9
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(C(C)C)C(C)C
InChI
InChI=1S/C32H55N5O9/c1-9-20(8)27(36-30(43)26(18(4)5)19(6)7)31(44)34-21(15-24(38)37-12-10-11-13-37)28(41)33-22(16-25(39)40)29(42)35-23(32(45)46)14-17(2)3/h17-23,26-27H,9-16H2,1-8H3,(H,33,41)(H,34,44)(H,35,42)(H,36,43)(H,39,40)(H,45,46)/t20?,21-,22-,23-,27-/m0/s1
InChIKey
NXVMCXPGOSJRRX-HTRUCEBSSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[(3-methyl-2-propan-2-ylbutanoyl)amino]pentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.39996 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.40724 237.5
[M+Na]+ 676.38918 255.6
[M-H]- 652.39268 256.7
[M+NH4]+ 671.43378 258.0
[M+K]+ 692.36312 253.2
[M+H-H2O]+ 636.39722 242.6
[M+HCOO]- 698.39816 210.2
[M+CH3COO]- 712.41381 281.5
[M+Na-2H]- 674.37463 276.5
[M]+ 653.39941 231.1
[M]- 653.40051 231.1
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.