CID 6320063

Chembl124414

Structural Information

Molecular Formula
C30H37F4N7O8
SMILES
C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CN2C(=O)C3=C(C(=C(C(=C3F)F)F)F)C(=O)N2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C30H37F4N7O8/c1-11(2)8-17(38-14(5)42)28(47)37-12(3)25(44)36-13(4)26(45)39-16(9-15-6-7-35-27(15)46)18(43)10-41-30(49)20-19(29(48)40-41)21(31)23(33)24(34)22(20)32/h11-13,15-17H,6-10H2,1-5H3,(H,35,46)(H,36,44)(H,37,47)(H,38,42)(H,39,45)(H,40,48)/t12-,13-,15-,16-,17-/m0/s1
InChIKey
GSPJFMOQINSESG-PTTAZLHSSA-N
Compound name
(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(5,6,7,8-tetrafluoro-1,4-dioxo-3H-phthalazin-2-yl)butan-2-yl]amino]propan-2-yl]amino]propan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.264 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.27128 260.2
[M+Na]+ 722.25322 261.8
[M-H]- 698.25672 259.9
[M+NH4]+ 717.29782 261.9
[M+K]+ 738.22716 253.4
[M+H-H2O]+ 682.26126 240.1
[M+HCOO]- 744.26220 262.9
[M+CH3COO]- 758.27785 291.2
[M+Na-2H]- 720.23867 281.4
[M]+ 699.26345 291.1
[M]- 699.26455 291.1
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.