CID 171990320

Nostocyclophane f

Structural Information

Molecular Formula
C35H53ClO6
SMILES
CCCC[C@H]1CCCCC[C@H](C2=CC(=C([C@H](CCC[C@H](C[C@H](C3=CC(=C1C(=C3)O)O)OC)Cl)CCCC)C(=C2)O)O)O
InChI
InChI=1S/C35H53ClO6/c1-4-6-12-23-14-9-8-10-17-28(37)25-18-29(38)35(30(39)19-25)24(13-7-5-2)15-11-16-27(36)22-33(42-3)26-20-31(40)34(23)32(41)21-26/h18-21,23-24,27-28,33,37-41H,4-17,22H2,1-3H3/t23-,24-,27+,28+,33+/m0/s1
InChIKey
IKURYFWBQGGELJ-FICRJIBASA-N
Compound name
(2R,8S,13R,15R,19S)-8,19-dibutyl-15-chloro-13-methoxytricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.3531 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.36038 271.6
[M+Na]+ 627.34232 259.2
[M-H]- 603.34582 242.6
[M+NH4]+ 622.38692 271.3
[M+K]+ 643.31626 260.3
[M+H-H2O]+ 587.35036 274.0
[M+HCOO]- 649.35130 247.9
[M+CH3COO]- 663.36695 260.0
[M+Na-2H]- 625.32777 266.0
[M]+ 604.35255 267.6
[M]- 604.35365 267.6
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.