CID 56843462

Brn 4615858

Structural Information

Molecular Formula
C34H42ClNO3
SMILES
C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)C=NCCC4=CC=C(C=C4)Cl)[C@]5(CCC(=O)C([C@H]5C=O)(C)C)C
InChI
InChI=1S/C34H42ClNO3/c1-31(2)29(20-37)33(4,17-13-30(31)38)28-12-16-32(3)26(24-15-19-39-21-24)10-11-27(32)34(28,5)22-36-18-14-23-6-8-25(35)9-7-23/h6-9,11,15,19-22,26,28-29H,10,12-14,16-18H2,1-5H3/t26-,28?,29+,32-,33+,34?/m0/s1
InChIKey
YUPUGVQMXXDZST-KVZHNOARSA-N
Compound name
(1S,6R)-6-[(1R,7aS)-4-[2-(4-chlorophenyl)ethyliminomethyl]-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

547.28534 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.29262 231.4
[M+Na]+ 570.27456 238.9
[M-H]- 546.27806 245.7
[M+NH4]+ 565.31916 248.5
[M+K]+ 586.24850 231.7
[M+H-H2O]+ 530.28260 223.0
[M+HCOO]- 592.28354 242.4
[M+CH3COO]- 606.29919 239.5
[M+Na-2H]- 568.26001 226.7
[M]+ 547.28479 234.3
[M]- 547.28589 234.3
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.