CID 56843805

90462-52-5

Structural Information

Molecular Formula
C38H42N2O6
SMILES
C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O)CC#CC[N+]6(CC[C@]78[C@@H]9[C@H]6CC1=C7C(=C(C=C1)O)O[C@H]8[C@H](C=C9)O)C
InChI
InChI=1S/C38H40N2O6/c1-39(17-13-37-23-7-11-29(43)35(37)45-33-27(41)9-5-21(31(33)37)19-25(23)39)15-3-4-16-40(2)18-14-38-24-8-12-30(44)36(38)46-34-28(42)10-6-22(32(34)38)20-26(24)40/h5-12,23-26,29-30,35-36,43-44H,13-20H2,1-2H3/p+2/t23-,24-,25+,26+,29-,30-,35-,36-,37-,38-,39?,40?/m0/s1
InChIKey
JFOLVLQAXRXOQG-OKCNAFOQSA-P
Compound name
(4R,4aR,7S,7aR,12bS)-3-[4-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]but-2-ynyl]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.30426 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.311536 231.2
[M+Na]+ 645.293478 238.9
[M-H]- 621.296984 231.3
[M+NH4]+ 640.338083 240.6
[M+K]+ 661.267418 211.8
[M+H-H2O]+ 605.301520 214.5
[M+HCOO]- 667.302461 217.7
[M+CH3COO]- 681.318111 230.7
[M+Na-2H]- 643.278926 230.9
[M]+ 622.30371142 222.7
[M]- 622.30480858 222.7
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.