CID 10122331

Pd201401

Structural Information

Molecular Formula
C33H35F2N5O7
SMILES
CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)[C@@H](CC3=CC(=C(C=C3)F)F)C(=O)N[C@@H](C[C@@H]4CCNC4=O)/C=C/C(=O)OC5CCCC5
InChI
InChI=1S/C33H35F2N5O7/c1-19-15-27(39-47-19)31(43)38-26-7-4-14-40(33(26)45)28(17-20-8-10-24(34)25(35)16-20)32(44)37-22(18-21-12-13-36-30(21)42)9-11-29(41)46-23-5-2-3-6-23/h4,7-11,14-16,21-23,28H,2-3,5-6,12-13,17-18H2,1H3,(H,36,42)(H,37,44)(H,38,43)/b11-9+/t21-,22+,28-/m0/s1
InChIKey
CUXVCXTXZGIJIV-XROKJQKSSA-N
Compound name
cyclopentyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

651.2504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.25768 244.4
[M+Na]+ 674.23962 242.6
[M-H]- 650.24312 253.8
[M+NH4]+ 669.28422 241.9
[M+K]+ 690.21356 240.2
[M+H-H2O]+ 634.24766 233.2
[M+HCOO]- 696.24860 253.9
[M+CH3COO]- 710.26425 268.5
[M+Na-2H]- 672.22507 231.4
[M]+ 651.24985 241.5
[M]- 651.25095 241.5
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

patents stripe