CID 129887390

Mab-chminaca metabolite m7

Structural Information

Molecular Formula
C21H27N3O5
SMILES
CC(C)(C(C(=O)O)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3)C(=O)O
InChI
InChI=1S/C21H27N3O5/c1-21(2,20(28)29)17(19(26)27)22-18(25)16-14-10-6-7-11-15(14)24(23-16)12-13-8-4-3-5-9-13/h6-7,10-11,13,17H,3-5,8-9,12H2,1-2H3,(H,22,25)(H,26,27)(H,28,29)
InChIKey
XOHVSBZMRVJHQW-UHFFFAOYSA-N
Compound name
3-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-2,2-dimethylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

401.19507 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.202346 193.3
[M+Na]+ 424.184288 195.0
[M-H]- 400.187794 194.7
[M+NH4]+ 419.228893 201.5
[M+K]+ 440.158228 192.3
[M+H-H2O]+ 384.192330 185.1
[M+HCOO]- 446.193271 204.2
[M+CH3COO]- 460.208921 220.9
[M+Na-2H]- 422.169736 192.0
[M]+ 401.19452142 191.0
[M]- 401.19561858 191.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe