CID 473301

Chembl52495

Structural Information

Molecular Formula
C31H50N6O9
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)N
InChI
InChI=1S/C31H50N6O9/c1-16(2)25(30(44)37-26(17(3)4)31(45)46-7)36-24(40)14-23(39)22(13-20-11-9-8-10-12-20)35-28(42)19(6)33-27(41)18(5)34-29(43)21(32)15-38/h8-12,16-19,21-23,25-26,38-39H,13-15,32H2,1-7H3,(H,33,41)(H,34,43)(H,35,42)(H,36,40)(H,37,44)/t18-,19-,21-,22-,23-,25-,26-/m0/s1
InChIKey
TUIZVTJDRXUKLY-MWLOVLLCSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

650.36395 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.37123 251.3
[M+Na]+ 673.35317 250.1
[M-H]- 649.35667 256.3
[M+NH4]+ 668.39777 254.3
[M+K]+ 689.32711 244.9
[M+H-H2O]+ 633.36121 230.5
[M+HCOO]- 695.36215 255.3
[M+CH3COO]- 709.37780 286.2
[M+Na-2H]- 671.33862 288.9
[M]+ 650.36340 292.1
[M]- 650.36450 292.1
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.