CID 171990415

Nostocyclophane g

Structural Information

Molecular Formula
C35H52Cl2O5
SMILES
CCCC[C@H]1CCC[C@H](CCC2=CC(=C([C@H](CCC[C@H](C[C@H](C3=CC(=C1C(=C3)O)O)OC)Cl)CCCC)C(=C2)O)O)Cl
InChI
InChI=1S/C35H52Cl2O5/c1-4-6-10-24-13-9-15-28(37)22-33(42-3)26-20-31(40)35(32(41)21-26)25(11-7-5-2)12-8-14-27(36)17-16-23-18-29(38)34(24)30(39)19-23/h18-21,24-25,27-28,33,38-41H,4-17,22H2,1-3H3/t24-,25-,27+,28+,33+/m0/s1
InChIKey
RNPQUHHBJNNGOM-KTWBMYRFSA-N
Compound name
(2R,4R,8S,15R,19S)-8,19-dibutyl-4,15-dichloro-2-methoxytricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.31915 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.32643 275.2
[M+Na]+ 645.30837 264.3
[M-H]- 621.31187 247.4
[M+NH4]+ 640.35297 275.7
[M+K]+ 661.28231 264.5
[M+H-H2O]+ 605.31641 278.0
[M+HCOO]- 667.31735 249.9
[M+CH3COO]- 681.33300 263.9
[M+Na-2H]- 643.29382 268.7
[M]+ 622.31860 272.4
[M]- 622.31970 272.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.