CID 5481413

(s)-2-[(s)-2-({1-[(s)-1-((s)-3-(3,5-difluorophenyl)-2-{(s)-2-[(s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-propanoylamino]-propanoylamino}-propanoyl)-pyrrolidin-2-yl]-methanoyl}-amino)-3-methyl-butanoylamino]-3-methyl-butyric acid methyl ester

Structural Information

Molecular Formula
C46H56F2N6O9
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC(=CC(=C1)F)F)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C46H56F2N6O9/c1-24(2)38(43(58)53-39(25(3)4)45(60)62-7)52-42(57)37-17-12-18-54(37)44(59)36(21-28-19-29(47)22-30(48)20-28)51-41(56)26(5)49-40(55)27(6)50-46(61)63-23-35-33-15-10-8-13-31(33)32-14-9-11-16-34(32)35/h8-11,13-16,19-20,22,24-27,35-39H,12,17-18,21,23H2,1-7H3,(H,49,55)(H,50,61)(H,51,56)(H,52,57)(H,53,58)/t26-,27-,36-,37-,38-,39-/m0/s1
InChIKey
NIONAXRUQGZESR-SUJSRILQSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.40765 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.41493 290.9
[M+Na]+ 897.39687 293.9
[M-H]- 873.40037 298.8
[M+NH4]+ 892.44147 295.9
[M+K]+ 913.37081 290.2
[M+H-H2O]+ 857.40491 268.4
[M+HCOO]- 919.40585 295.9
[M+CH3COO]- 933.42150 323.4
[M+Na-2H]- 895.38232 318.8
[M]+ 874.40710 337.5
[M]- 874.40820 337.5
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.