CID 3007147

Schembl6367924

Structural Information

Molecular Formula
C26H33N5O3S
SMILES
CC1=NC(=NN1)[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/C26H33N5O3S/c1-15(2)13-26(24(33)34)14-19(21-28-16(3)29-30-21)20(22-27-11-12-35-22)31(26)23(32)17-7-9-18(10-8-17)25(4,5)6/h7-12,15,19-20H,13-14H2,1-6H3,(H,33,34)(H,28,29,30)/t19-,20-,26+/m1/s1
InChIKey
HBOCWCVVWWEFJV-KYTVRQNUSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-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

495.2304 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.23768 216.5
[M+Na]+ 518.21962 223.4
[M-H]- 494.22312 223.4
[M+NH4]+ 513.26422 224.0
[M+K]+ 534.19356 218.8
[M+H-H2O]+ 478.22766 209.7
[M+HCOO]- 540.22860 223.5
[M+CH3COO]- 554.24425 233.4
[M+Na-2H]- 516.20507 208.0
[M]+ 495.22985 220.6
[M]- 495.23095 220.6
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