CID 508506

(6r,9r,12s,15s,18r,19r)-6-ethyl-19-hexyl-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
C32H57N5O8
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)CC)CO)[C@H](C)CC)CC(C)C)C)C
InChI
InChI=1S/C32H57N5O8/c1-9-12-13-14-15-25-21(7)32(44)37(8)24(16-19(4)5)30(42)36-27(20(6)10-2)31(43)35-23(18-38)29(41)34-22(11-3)28(40)33-17-26(39)45-25/h19-25,27,38H,9-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,43)(H,36,42)/t20-,21-,22-,23-,24+,25-,27+/m1/s1
InChIKey
DKMIJPIPINKKAB-JBCFKWTDSA-N
Compound name
(6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-6-ethyl-19-hexyl-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

639.4207 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.42798 260.9
[M+Na]+ 662.40992 261.7
[M-H]- 638.41342 251.9
[M+NH4]+ 657.45452 249.1
[M+K]+ 678.38386 256.5
[M+H-H2O]+ 622.41796 256.5
[M+HCOO]- 684.41890 253.7
[M+CH3COO]- 698.43455 260.3
[M+Na-2H]- 660.39537 242.9
[M]+ 639.42015 253.6
[M]- 639.42125 253.6
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.