CID 16074496

Chembl380069

Structural Information

Molecular Formula
C33H50N10O9
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C33H50N10O9/c1-16(2)26(34)32(51)41-23(11-20-12-36-15-38-20)31(50)43-27(17(3)4)33(52)39-18(5)29(48)42-24(14-44)30(49)37-13-25(46)40-22(28(35)47)10-19-6-8-21(45)9-7-19/h6-9,12,15-18,22-24,26-27,44-45H,10-11,13-14,34H2,1-5H3,(H2,35,47)(H,36,38)(H,37,49)(H,39,52)(H,40,46)(H,41,51)(H,42,48)(H,43,50)/t18-,22-,23-,24-,26-,27-/m0/s1
InChIKey
TXOXTHGVVNHOEP-OVHSKXLQSA-N
Compound name
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

88
Patents

730.3762 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.38348 267.1
[M+Na]+ 753.36542 264.2
[M-H]- 729.36892 269.7
[M+NH4]+ 748.41002 268.8
[M+K]+ 769.33936 263.6
[M+H-H2O]+ 713.37346 243.3
[M+HCOO]- 775.37440 269.1
[M+CH3COO]- 789.39005 271.7
[M+Na-2H]- 751.35087 299.1
[M]+ 730.37565 306.5
[M]- 730.37675 306.5
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

patents stripe