CID 515264

Chembl420185

Structural Information

Molecular Formula
C30H52N6O9
SMILES
CCC(CC)NC(=O)N[C@H](C(=O)N1CCCC(C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)NC)C(C)(C)C
InChI
InChI=1S/C30H52N6O9/c1-9-17(10-2)32-29(45)35-23(30(5,6)7)27(42)36-13-11-12-18(24(39)31-8)22(36)26(41)33-19(15-21(37)38)25(40)34-20(28(43)44)14-16(3)4/h16-20,22-23H,9-15H2,1-8H3,(H,31,39)(H,33,41)(H,34,40)(H,37,38)(H,43,44)(H2,32,35,45)/t18?,19-,20-,22?,23+/m0/s1
InChIKey
VABJEHDJUJXSOW-WIXDKPBKSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(methylcarbamoyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.3796 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.38688 240.6
[M+Na]+ 663.36882 246.4
[M-H]- 639.37232 251.2
[M+NH4]+ 658.41342 245.8
[M+K]+ 679.34276 231.8
[M+H-H2O]+ 623.37686 220.4
[M+HCOO]- 685.37780 213.8
[M+CH3COO]- 699.39345 282.0
[M+Na-2H]- 661.35427 273.4
[M]+ 640.37905 270.0
[M]- 640.38015 270.0
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.