CID 16076947

Schembl12054690

Structural Information

Molecular Formula
C38H51N5O9S
SMILES
CC1(CCCC1)OC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CCC4)OC5=NC=CC6=C5C=CC(=C6)OC)C(C)(C)C
InChI
InChI=1S/C38H51N5O9S/c1-7-24-21-38(24,34(46)42-53(48,49)27-11-10-12-27)41-31(44)29-20-26(51-32-28-14-13-25(50-6)19-23(28)15-18-39-32)22-43(29)33(45)30(36(2,3)4)40-35(47)52-37(5)16-8-9-17-37/h7,13-15,18-19,24,26-27,29-30H,1,8-12,16-17,20-22H2,2-6H3,(H,40,47)(H,41,44)(H,42,46)/t24-,26-,29+,30-,38-/m1/s1
InChIKey
INSPTZXVWFYVKW-FOQCNNOFSA-N
Compound name
(1-methylcyclopentyl) N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

753.34076 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.34804 259.5
[M+Na]+ 776.32998 251.7
[M-H]- 752.33348 267.9
[M+NH4]+ 771.37458 248.8
[M+K]+ 792.30392 256.2
[M+H-H2O]+ 736.33802 250.9
[M+HCOO]- 798.33896 260.1
[M+CH3COO]- 812.35461 286.3
[M+Na-2H]- 774.31543 255.2
[M]+ 753.34021 272.4
[M]- 753.34131 272.4
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