CID 6451119

Thiangazole

Structural Information

Molecular Formula
C26H29N5O2S3
SMILES
CC1=C(N=C(O1)[C@@]2(CSC(=N2)[C@@]3(CSC(=N3)[C@@]4(CSC(=N4)/C=C/C5=CC=CC=C5)C)C)C)C(=O)NC
InChI
InChI=1S/C26H29N5O2S3/c1-16-19(20(32)27-5)28-21(33-16)24(2)13-35-23(30-24)26(4)15-36-22(31-26)25(3)14-34-18(29-25)12-11-17-9-7-6-8-10-17/h6-12H,13-15H2,1-5H3,(H,27,32)/b12-11+/t24-,25-,26-/m0/s1
InChIKey
IPNBHSCJCMEBFX-WMXIMKIMSA-N
Compound name
N,5-dimethyl-2-[(4R)-4-methyl-2-[(4S)-4-methyl-2-[(4S)-4-methyl-2-[(E)-2-phenylethenyl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-5H-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

143
Patents

539.1483 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.15558 210.5
[M+Na]+ 562.13752 221.9
[M-H]- 538.14102 223.3
[M+NH4]+ 557.18212 224.2
[M+K]+ 578.11146 217.9
[M+H-H2O]+ 522.14556 208.6
[M+HCOO]- 584.14650 216.8
[M+CH3COO]- 598.16215 219.7
[M+Na-2H]- 560.12297 206.0
[M]+ 539.14775 217.1
[M]- 539.14885 217.1
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.