CID 3007198

Schembl6373677

Structural Information

Molecular Formula
C25H30N4O3S2
SMILES
CC(C)C[C@]1(C[C@H]([C@@H](N1C(=O)C2=CC=C(C=C2)C(C)(C)C)C3=NC=CS3)C4=NC=NS4)C(=O)O
InChI
InChI=1S/C25H30N4O3S2/c1-15(2)12-25(23(31)32)13-18(20-27-14-28-34-20)19(21-26-10-11-33-21)29(25)22(30)16-6-8-17(9-7-16)24(3,4)5/h6-11,14-15,18-19H,12-13H2,1-5H3,(H,31,32)/t18-,19-,25+/m1/s1
InChIKey
ZVLPMUBKIVXKDX-RRQZXNHTSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(1,2,4-thiadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

498.17593 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.18321 215.8
[M+Na]+ 521.16515 223.6
[M-H]- 497.16865 224.4
[M+NH4]+ 516.20975 225.6
[M+K]+ 537.13909 219.4
[M+H-H2O]+ 481.17319 210.6
[M+HCOO]- 543.17413 221.3
[M+CH3COO]- 557.18978 232.3
[M+Na-2H]- 519.15060 208.2
[M]+ 498.17538 221.9
[M]- 498.17648 221.9
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