CID 134517711

Soquelitinib

Structural Information

Molecular Formula
C25H30N4O4S2
SMILES
C[C@@H]1CN(CCCN1C(=O)C=C)C(=O)C2=C(C=C(C(=C2)SC3=CN=C(S3)NC(=O)C4CC4)C)OC
InChI
InChI=1S/C25H30N4O4S2/c1-5-21(30)29-10-6-9-28(14-16(29)3)24(32)18-12-20(15(2)11-19(18)33-4)34-22-13-26-25(35-22)27-23(31)17-7-8-17/h5,11-13,16-17H,1,6-10,14H2,2-4H3,(H,26,27,31)/t16-/m1/s1
InChIKey
KNCWSXRTKLTULH-MRXNPFEDSA-N
Compound name
N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

514.17084 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.17812 221.0
[M+Na]+ 537.16006 229.0
[M+NH4]+ 532.20466 225.0
[M+K]+ 553.13400 224.7
[M-H]- 513.16356 229.8
[M+Na-2H]- 535.14551 225.5
[M]+ 514.17029 226.1
[M]- 514.17139 226.1
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

patents stripe