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]+ 458.36288 209.9
[M+Na]+ 480.34482 214.2
[M-H]- 456.34832 217.4
[M+NH4]+ 475.38942 228.4
[M+K]+ 496.31876 209.7
[M+H-H2O]+ 440.35286 205.5
[M+HCOO]- 502.35380 219.7
[M+CH3COO]- 516.36945 235.2
[M+Na-2H]- 478.33027 206.0
[M]+ 457.35505 207.8
[M]- 457.35615 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.