CID 492518

Ac-asp-thr-glu-asp-val-val-pro-azanval-pentafluorophenyl

Structural Information

Molecular Formula
C44H60F5N9O16
SMILES
CCCN(C(=O)C1=C(C(=C(C(=C1F)F)F)F)F)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C44H60F5N9O16/c1-8-13-58(43(73)28-29(45)31(47)33(49)32(48)30(28)46)56-40(70)24-10-9-14-57(24)44(74)35(18(4)5)54-41(71)34(17(2)3)53-39(69)23(16-27(65)66)52-37(67)21(11-12-25(61)62)51-42(72)36(19(6)59)55-38(68)22(15-26(63)64)50-20(7)60/h17-19,21-24,34-36,59H,8-16H2,1-7H3,(H,50,60)(H,51,72)(H,52,67)(H,53,69)(H,54,71)(H,55,68)(H,56,70)(H,61,62)(H,63,64)(H,65,66)/t19-,21+,22+,23+,24+,34+,35+,36+/m1/s1
InChIKey
HFPPEKKPSWSCMJ-XINZVFCLSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2,3,4,5,6-pentafluorobenzoyl)-propylamino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1065.4078 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.4151 332.0
[M+Na]+ 1088.3970 324.0
[M-H]- 1064.4005 341.6
[M+NH4]+ 1083.4416 332.9
[M+K]+ 1104.3710 320.5
[M+H-H2O]+ 1048.4051 307.3
[M+HCOO]- 1110.4060 331.7
[M+CH3COO]- 1124.4217 332.7
[M+Na-2H]- 1086.3825 369.8
[M]+ 1065.4073 363.9
[M]- 1065.4083 363.9
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.