CID 3007206

Schembl6367946

Structural Information

Molecular Formula
C26H32N4O3S2
SMILES
CC1=NC(=NS1)[C@H]2C[C@@](N([C@H]2C3=NC=CS3)C(=O)C4=CC=C(C=C4)C(C)(C)C)(CC(C)C)C(=O)O
InChI
InChI=1S/C26H32N4O3S2/c1-15(2)13-26(24(32)33)14-19(21-28-16(3)35-29-21)20(22-27-11-12-34-22)30(26)23(31)17-7-9-18(10-8-17)25(4,5)6/h7-12,15,19-20H,13-14H2,1-6H3,(H,32,33)/t19-,20+,26-/m0/s1
InChIKey
NRTJTNLRFYNYNC-UNVFRBQDSA-N
Compound name
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-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

512.1916 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.19888 219.1
[M+Na]+ 535.18082 227.1
[M-H]- 511.18432 227.9
[M+NH4]+ 530.22542 228.7
[M+K]+ 551.15476 222.7
[M+H-H2O]+ 495.18886 214.1
[M+HCOO]- 557.18980 224.2
[M+CH3COO]- 571.20545 236.3
[M+Na-2H]- 533.16627 210.7
[M]+ 512.19105 226.0
[M]- 512.19215 226.0
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