CID 11526696

Ulimorelin

Structural Information

Molecular Formula
C30H39FN4O4
SMILES
C[C@@H]1CN[C@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC2=CC=CC=C2O1)CC3=CC=C(C=C3)F)C)C)C4CC4
InChI
InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1
InChIKey
WGYPAJVJMXQXTR-ABNZCKJZSA-N
Compound name
(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

24
References

256
Patents

538.29553 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.30281 233.6
[M+Na]+ 561.28475 238.7
[M-H]- 537.28825 233.5
[M+NH4]+ 556.32935 224.1
[M+K]+ 577.25869 231.2
[M+H-H2O]+ 521.29279 226.2
[M+HCOO]- 583.29373 234.2
[M+CH3COO]- 597.30938 234.3
[M+Na-2H]- 559.27020 224.8
[M]+ 538.29498 223.5
[M]- 538.29608 223.5
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