CID 68697

Ivarimod

Structural Information

Molecular Formula
C30H44N2O5
SMILES
CC(C)C1=C[C@@]23CC[C@@H]4[C@@]([C@H]2C[C@@H]1[C@@H]5[C@H]3C(=O)N(C5=O)CCO)(CCC[C@@]4(C)C(=O)N6CCOCC6)C
InChI
InChI=1S/C30H44N2O5/c1-18(2)20-17-30-9-6-21-28(3,7-5-8-29(21,4)27(36)31-11-14-37-15-12-31)22(30)16-19(20)23-24(30)26(35)32(10-13-33)25(23)34/h17-19,21-24,33H,5-16H2,1-4H3/t19-,21+,22+,23+,24-,28-,29+,30-/m0/s1
InChIKey
YBWSFBMTGQZOMO-JKMJZXPOSA-N
Compound name
(1S,4R,5R,9R,10R,12R,13R,17R)-15-(2-hydroxyethyl)-5,9-dimethyl-5-(morpholine-4-carbonyl)-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-14,16-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

21
Patents

512.325 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.332276 217.7
[M+Na]+ 535.314218 217.0
[M-H]- 511.317724 216.2
[M+NH4]+ 530.358823 231.0
[M+K]+ 551.288158 212.9
[M+H-H2O]+ 495.322260 205.6
[M+HCOO]- 557.323201 208.7
[M+CH3COO]- 571.338851 219.4
[M+Na-2H]- 533.299666 213.9
[M]+ 512.32445142 213.0
[M]- 512.32554858 213.0
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