CID 512990

Chembl306879

Structural Information

Molecular Formula
C30H50N6O10
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)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C30H50N6O10/c1-15(2)12-21(30(45)46)34-27(42)20(14-23(39)40)32-26(41)19(13-22(38)36-10-8-9-11-36)33-28(43)25(17(5)6)35-29(44)24(16(3)4)31-18(7)37/h15-17,19-21,24-25H,8-14H2,1-7H3,(H,31,37)(H,32,41)(H,33,43)(H,34,42)(H,35,44)(H,39,40)(H,45,46)/t19-,20-,21-,24-,25-/m0/s1
InChIKey
AQBCDIPFESZHSZ-KKYXJMJZSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

654.3588 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.36608 245.3
[M+Na]+ 677.34802 242.1
[M-H]- 653.35152 249.6
[M+NH4]+ 672.39262 247.3
[M+K]+ 693.32196 239.0
[M+H-H2O]+ 637.35606 224.2
[M+HCOO]- 699.35700 248.3
[M+CH3COO]- 713.37265 282.7
[M+Na-2H]- 675.33347 276.3
[M]+ 654.35825 280.3
[M]- 654.35935 280.3
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.