CID 56843459

Brn 4613610

Structural Information

Molecular Formula
C33H40ClNO3
SMILES
C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)C=NCC4=CC=CC=C4Cl)[C@]5(CCC(=O)C([C@H]5C=O)(C)C)C
InChI
InChI=1S/C33H40ClNO3/c1-30(2)28(19-36)32(4,16-13-29(30)37)27-12-15-31(3)24(23-14-17-38-20-23)10-11-26(31)33(27,5)21-35-18-22-8-6-7-9-25(22)34/h6-9,11,14,17,19-21,24,27-28H,10,12-13,15-16,18H2,1-5H3/t24-,27?,28+,31-,32+,33?/m0/s1
InChIKey
BWOUTLMHMFWOEB-UZXZFKOPSA-N
Compound name
(1S,6R)-6-[(1R,7aS)-4-[(2-chlorophenyl)methyliminomethyl]-1-(furan-3-yl)-4,7a-dimethyl-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,2,6-trimethyl-3-oxocyclohexane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.26965 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.27693 227.3
[M+Na]+ 556.25887 235.3
[M-H]- 532.26237 241.9
[M+NH4]+ 551.30347 245.1
[M+K]+ 572.23281 228.3
[M+H-H2O]+ 516.26691 219.1
[M+HCOO]- 578.26785 238.7
[M+CH3COO]- 592.28350 235.8
[M+Na-2H]- 554.24432 223.1
[M]+ 533.26910 230.0
[M]- 533.27020 230.0
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.