CID 508508

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

Structural Information

Molecular Formula
C31H55N5O9
SMILES
CCCCCC[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
InChI
InChI=1S/C31H55N5O9/c1-8-10-11-12-13-23-19(6)27(40)33-21(14-17(3)4)28(41)35-25(18(5)9-2)31(44)34-22(16-37)29(42)36-26(20(7)38)30(43)32-15-24(39)45-23/h17-23,25-26,37-38H,8-16H2,1-7H3,(H,32,43)(H,33,40)(H,34,44)(H,35,41)(H,36,42)/t18-,19-,20+,21+,22-,23-,25+,26-/m1/s1
InChIKey
MOXOSDFPWIMCCF-PBIXGGJMSA-N
Compound name
(6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-18-methyl-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

641.39996 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.40724 259.8
[M+Na]+ 664.38918 260.6
[M-H]- 640.39268 247.4
[M+NH4]+ 659.43378 255.5
[M+K]+ 680.36312 239.8
[M+H-H2O]+ 624.39722 233.7
[M+HCOO]- 686.39816 256.9
[M+CH3COO]- 700.41381 256.5
[M+Na-2H]- 662.37463 265.5
[M]+ 641.39941 259.2
[M]- 641.40051 259.2
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.