CID 9833285

Bim-26226

Structural Information

Molecular Formula
C49H63F5N12O10
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC4=C(C(=C(C(=C4F)F)F)F)F)N
InChI
InChI=1S/C49H63F5N12O10/c1-21(2)14-34(49(75)76-7)65-47(73)33(16-26-19-57-20-59-26)63-42(68)23(5)61-48(74)41(22(3)4)66-43(69)24(6)60-46(72)32(15-25-18-58-30-11-9-8-10-27(25)30)64-45(71)31(12-13-35(56)67)62-44(70)29(55)17-28-36(50)38(52)40(54)39(53)37(28)51/h8-11,18-24,29,31-34,41,58H,12-17,55H2,1-7H3,(H2,56,67)(H,57,59)(H,60,72)(H,61,74)(H,62,70)(H,63,68)(H,64,71)(H,65,73)(H,66,69)/t23-,24+,29-,31+,32+,33+,34+,41+/m1/s1
InChIKey
ZCTCXFYZJYFGAQ-ZZXDJSGYSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

3
Patents

1074.4711 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.4784 339.1
[M+Na]+ 1097.4603 337.1
[M-H]- 1073.4638 346.1
[M+NH4]+ 1092.5049 341.8
[M+K]+ 1113.4343 334.3
[M+H-H2O]+ 1057.4684 313.0
[M+HCOO]- 1119.4693 340.2
[M+CH3COO]- 1133.4850 340.8
[M+Na-2H]- 1095.4458 370.1
[M]+ 1074.4706 385.3
[M]- 1074.4716 385.3
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