CID 515259

Chembl305067

Structural Information

Molecular Formula
C26H44N6O9
SMILES
CCC(CC)NC(=O)NCC(=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
InChI
InChI=1S/C26H44N6O9/c1-5-16(6-2)28-26(41)27-14-20(33)29-17(12-21(34)32-9-7-8-10-32)23(37)30-18(13-22(35)36)24(38)31-19(25(39)40)11-15(3)4/h15-19H,5-14H2,1-4H3,(H,29,33)(H,30,37)(H,31,38)(H,35,36)(H,39,40)(H2,27,28,41)/t17-,18-,19-/m0/s1
InChIKey
IUEUCSCRAIFQMM-FHWLQOOXSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[[2-(pentan-3-ylcarbamoylamino)acetyl]amino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.31696 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.32424 228.6
[M+Na]+ 607.30618 247.2
[M-H]- 583.30968 247.4
[M+NH4]+ 602.35078 242.7
[M+K]+ 623.28012 238.9
[M+H-H2O]+ 567.31422 231.3
[M+HCOO]- 629.31516 210.7
[M+CH3COO]- 643.33081 267.5
[M+Na-2H]- 605.29163 260.3
[M]+ 584.31641 218.0
[M]- 584.31751 218.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.