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
1
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]+ 513.33228 217.7
[M+Na]+ 535.31422 217.0
[M-H]- 511.31772 216.2
[M+NH4]+ 530.35882 231.0
[M+K]+ 551.28816 212.9
[M+H-H2O]+ 495.32226 205.6
[M+HCOO]- 557.32320 208.7
[M+CH3COO]- 571.33885 219.4
[M+Na-2H]- 533.29967 213.9
[M]+ 512.32445 213.0
[M]- 512.32555 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