CID 56843460

Brn 4616648

Structural Information

Molecular Formula
C33H41Cl2NO2
SMILES
C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)C=NCC4=CC(=C(C=C4)Cl)Cl)[C@]5(CCCC([C@H]5C=O)(C)C)C
InChI
InChI=1S/C33H41Cl2NO2/c1-30(2)13-6-14-32(4,29(30)19-37)28-11-15-31(3)24(23-12-16-38-20-23)8-10-27(31)33(28,5)21-36-18-22-7-9-25(34)26(35)17-22/h7,9-10,12,16-17,19-21,24,28-29H,6,8,11,13-15,18H2,1-5H3/t24-,28?,29+,31-,32+,33?/m0/s1
InChIKey
VMCGIUZDUKFZOQ-QNMXUGEHSA-N
Compound name
(1R,2R)-2-[(1R,7aS)-4-[(3,4-dichlorophenyl)methyliminomethyl]-1-(furan-3-yl)-4,7a-dimethyl-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethylcyclohexane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.25146 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.25874 233.3
[M+Na]+ 576.24068 241.6
[M-H]- 552.24418 246.9
[M+NH4]+ 571.28528 250.8
[M+K]+ 592.21462 233.3
[M+H-H2O]+ 536.24872 225.0
[M+HCOO]- 598.24966 239.5
[M+CH3COO]- 612.26531 241.0
[M+Na-2H]- 574.22613 227.7
[M]+ 553.25091 236.5
[M]- 553.25201 236.5
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.