CID 515252

Chembl71721

Structural Information

Molecular Formula
C27H46N6O9
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)NC(C)C
InChI
InChI=1S/C27H46N6O9/c1-14(2)11-19(26(40)41)31-24(38)18(13-21(35)36)29-23(37)17(12-20(34)33-9-7-8-10-33)30-25(39)22(15(3)4)32-27(42)28-16(5)6/h14-19,22H,7-13H2,1-6H3,(H,29,37)(H,30,39)(H,31,38)(H,35,36)(H,40,41)(H2,28,32,42)/t17-,18-,19-,22-/m0/s1
InChIKey
SENHIAHLPVAMCW-OZIGNCPNSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

598.33264 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.33992 236.2
[M+Na]+ 621.32186 246.1
[M-H]- 597.32536 247.6
[M+NH4]+ 616.36646 243.8
[M+K]+ 637.29580 231.6
[M+H-H2O]+ 581.32990 215.7
[M+HCOO]- 643.33084 204.4
[M+CH3COO]- 657.34649 271.9
[M+Na-2H]- 619.30731 265.8
[M]+ 598.33209 268.9
[M]- 598.33319 268.9
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.