CID 16074892

3-[adamantane-2-carbonyl(isopropyl)amino]-5-phenyl-thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C25H29NO3S
SMILES
CC(C)N(C1=C(SC(=C1)C2=CC=CC=C2)C(=O)O)C(=O)C3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C25H29NO3S/c1-14(2)26(24(27)22-18-9-15-8-16(11-18)12-19(22)10-15)20-13-21(30-23(20)25(28)29)17-6-4-3-5-7-17/h3-7,13-16,18-19,22H,8-12H2,1-2H3,(H,28,29)
InChIKey
UBYBRAVLWTUVLB-UHFFFAOYSA-N
Compound name
3-[adamantane-2-carbonyl(propan-2-yl)amino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.18683 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.19411 195.2
[M+Na]+ 446.17605 193.0
[M-H]- 422.17955 194.9
[M+NH4]+ 441.22065 211.4
[M+K]+ 462.14999 190.7
[M+H-H2O]+ 406.18409 189.2
[M+HCOO]- 468.18503 194.7
[M+CH3COO]- 482.20068 199.9
[M+Na-2H]- 444.16150 196.2
[M]+ 423.18628 198.4
[M]- 423.18738 198.4
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

No patent data available for this compound.