PubChemLite - Rupintrivir (C31H39FN4O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=C(C=C2)F)CC(=O)[C@H](C(C)C)NC(=O)C3=NOC(=C3)C

InChI

InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1

InChIKey

CAYJBRBGZBCZKO-BHGBQCOSSA-N

Compound name

ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	599.28758	244.1
[M+Na]+	621.26952	240.6
[M-H]-	597.27302	248.2
[M+NH4]+	616.31412	243.5
[M+K]+	637.24346	239.9
[M+H-H2O]+	581.27756	234.0
[M+HCOO]-	643.27850	253.5
[M+CH3COO]-	657.29415	263.0
[M+Na-2H]-	619.25497	231.1
[M]+	598.27975	244.5
[M]-	598.28085	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.28758

244.1

[M+Na]+

621.26952

240.6

[M-H]-

597.27302

248.2

[M+NH4]+

616.31412

243.5

[M+K]+

637.24346

239.9

[M+H-H2O]+

581.27756

234.0

[M+HCOO]-

643.27850

253.5

[M+CH3COO]-

657.29415

263.0

[M+Na-2H]-

619.25497

231.1

[M]+

598.27975

244.5

[M]-

598.28085

244.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Rupintrivir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe