CID 515257

Chembl262933

Structural Information

Molecular Formula
C30H51N5O10
SMILES
CCC(CC)OC(=O)N[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)C(C)(C)C
InChI
InChI=1S/C30H51N5O10/c1-8-18(9-2)45-29(44)34-24(30(5,6)7)27(41)32-19(15-22(36)35-12-10-11-13-35)25(39)31-20(16-23(37)38)26(40)33-21(28(42)43)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,44)(H,37,38)(H,42,43)/t19-,20-,21-,24+/m0/s1
InChIKey
OPFPCFWGSCFDAB-IBPRQYQWSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoyl]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

641.3636 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.37088 233.4
[M+Na]+ 664.35282 250.2
[M-H]- 640.35632 253.1
[M+NH4]+ 659.39742 252.0
[M+K]+ 680.32676 246.2
[M+H-H2O]+ 624.36086 235.8
[M+HCOO]- 686.36180 214.5
[M+CH3COO]- 700.37745 275.1
[M+Na-2H]- 662.33827 263.2
[M]+ 641.36305 228.2
[M]- 641.36415 228.2
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.