CID 508502

(6r,9r,12s,15s,18r,19r)-19-decyl-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-15-isobutyl-16,18-dimethyl-12-[(1r)-1-methylpropyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

Structural Information

Molecular Formula
C36H65N5O9
SMILES
CCCCCCCCCC[C@@H]1[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)O1)[C@H](C)O)CO)[C@H](C)CC)CC(C)C)C)C
InChI
InChI=1S/C36H65N5O9/c1-9-11-12-13-14-15-16-17-18-28-24(6)36(49)41(8)27(19-22(3)4)33(46)39-30(23(5)10-2)35(48)38-26(21-42)32(45)40-31(25(7)43)34(47)37-20-29(44)50-28/h22-28,30-31,42-43H,9-21H2,1-8H3,(H,37,47)(H,38,48)(H,39,46)(H,40,45)/t23-,24-,25+,26-,27+,28-,30+,31-/m1/s1
InChIKey
XJUHQLYDQQQVBO-NSPCVNQBSA-N
Compound name
(6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-decyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.4782 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.48548 274.8
[M+Na]+ 734.46742 276.2
[M-H]- 710.47092 263.0
[M+NH4]+ 729.51202 270.8
[M+K]+ 750.44136 253.6
[M+H-H2O]+ 694.47546 248.9
[M+HCOO]- 756.47640 271.9
[M+CH3COO]- 770.49205 272.8
[M+Na-2H]- 732.45287 281.4
[M]+ 711.47765 275.2
[M]- 711.47875 275.2
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

No patent data available for this compound.