CID 56843498

Brn 4587810

Structural Information

Molecular Formula
C29H47NO3
SMILES
CC(C)NCC1(C(CC[C@@]2(C1=CC[C@H]2C3=COC=C3)C)[C@]4(CC[C@H](C([C@@H]4CO)(C)C)O)C)C
InChI
InChI=1S/C29H47NO3/c1-19(2)30-18-29(7)22-9-8-21(20-12-15-33-17-20)27(22,5)13-10-23(29)28(6)14-11-25(32)26(3,4)24(28)16-31/h9,12,15,17,19,21,23-25,30-32H,8,10-11,13-14,16,18H2,1-7H3/t21-,23?,24-,25+,27-,28+,29?/m0/s1
InChIKey
IHNMLHHDHFFFFS-YBWIDAKWSA-N
Compound name
(1R,3R,4R)-4-[(1R,7aS)-1-(furan-3-yl)-4,7a-dimethyl-4-[(propan-2-ylamino)methyl]-2,5,6,7-tetrahydro-1H-inden-5-yl]-3-(hydroxymethyl)-2,2,4-trimethylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.3556 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.362876 209.9
[M+Na]+ 480.344818 214.2
[M-H]- 456.348324 217.4
[M+NH4]+ 475.389423 228.4
[M+K]+ 496.318758 209.7
[M+H-H2O]+ 440.352860 205.5
[M+HCOO]- 502.353801 219.7
[M+CH3COO]- 516.369451 235.2
[M+Na-2H]- 478.330266 206.0
[M]+ 457.35505142 207.8
[M]- 457.35614858 207.8
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.