CID 168010314

(3s,6s,9s,12r,18e)-3,9-dibenzyl-25-ethyl-6-(1-hydroxyethyl)-4,7,10,15,20,23-hexamethyl-12-propan-2-yl-1-oxa-4,7,10,13,20-pentazacyclopentacos-18-ene-2,5,8,11,14,21-hexone

Structural Information

Molecular Formula
C46H67N5O8
SMILES
CCC1CC(CC(=O)N(/C=C/CCC(C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)O)C)CC3=CC=CC=C3)C)C(C)C)C)C)C
InChI
InChI=1S/C46H67N5O8/c1-11-36-26-31(4)27-39(53)48(7)25-19-18-20-32(5)42(54)47-40(30(2)3)44(56)49(8)37(28-34-21-14-12-15-22-34)43(55)51(10)41(33(6)52)45(57)50(9)38(46(58)59-36)29-35-23-16-13-17-24-35/h12-17,19,21-25,30-33,36-38,40-41,52H,11,18,20,26-29H2,1-10H3,(H,47,54)/b25-19+/t31?,32?,33?,36?,37-,38-,40+,41-/m0/s1
InChIKey
LJNGIVUAMWQJIA-XLXQUYCLSA-N
Compound name
(3S,6S,9S,12R,18E)-3,9-dibenzyl-25-ethyl-6-(1-hydroxyethyl)-4,7,10,15,20,23-hexamethyl-12-propan-2-yl-1-oxa-4,7,10,13,20-pentazacyclopentacos-18-ene-2,5,8,11,14,21-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.49896 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.50624 291.6
[M+Na]+ 840.48818 291.5
[M-H]- 816.49168 294.0
[M+NH4]+ 835.53278 272.8
[M+K]+ 856.46212 287.5
[M+H-H2O]+ 800.49622 283.4
[M+HCOO]- 862.49716 284.5
[M+CH3COO]- 876.51281 296.2
[M+Na-2H]- 838.47363 299.2
[M]+ 817.49841 303.8
[M]- 817.49951 303.8
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.