CID 483673

Ac-d-d-i-v-p-nva-c2f5

Structural Information

Molecular Formula
C33H49F5N6O11
SMILES
CCCC(C(=O)C(C(F)(F)F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C33H49F5N6O11/c1-7-10-18(26(50)32(34,35)33(36,37)38)40-29(53)21-11-9-12-44(21)31(55)24(15(3)4)42-30(54)25(16(5)8-2)43-28(52)20(14-23(48)49)41-27(51)19(13-22(46)47)39-17(6)45/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,39,45)(H,40,53)(H,41,51)(H,42,54)(H,43,52)(H,46,47)(H,48,49)/t16-,18?,19-,20+,21-,24-,25-/m0/s1
InChIKey
VQXZIABBULCVKP-RWIRJSAFSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1,2,2-pentafluoro-3-oxoheptan-4-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

800.33795 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.34523 261.1
[M+Na]+ 823.32717 258.8
[M-H]- 799.33067 266.8
[M+NH4]+ 818.37177 263.3
[M+K]+ 839.30111 252.7
[M+H-H2O]+ 783.33521 239.6
[M+HCOO]- 845.33615 264.1
[M+CH3COO]- 859.35180 302.6
[M+Na-2H]- 821.31262 292.8
[M]+ 800.33740 293.9
[M]- 800.33850 293.9
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.