CID 494726

Nsc629672

Structural Information

Molecular Formula
C28H39NO3
SMILES
CC1CCC(C23C1(C(CC(C2C(=C(CC3)C(C)CO)C4=CNC5=CC=CC=C54)C)O)C)O
InChI
InChI=1S/C28H39NO3/c1-16-13-24(32)27(4)18(3)9-10-23(31)28(27)12-11-19(17(2)15-30)25(26(16)28)21-14-29-22-8-6-5-7-20(21)22/h5-8,14,16-18,23-24,26,29-32H,9-13,15H2,1-4H3
InChIKey
ZMEZVDUXYBOYTB-UHFFFAOYSA-N
Compound name
9-(1-hydroxypropan-2-yl)-8-(1H-indol-3-yl)-4,4a,7-trimethyl-1,2,3,4,5,6,7,7a,10,11-decahydrobenzo[d]naphthalene-1,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.293 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.30028 211.9
[M+Na]+ 460.28222 216.8
[M-H]- 436.28572 214.3
[M+NH4]+ 455.32682 225.9
[M+K]+ 476.25616 208.9
[M+H-H2O]+ 420.29026 203.7
[M+HCOO]- 482.29120 216.0
[M+CH3COO]- 496.30685 217.3
[M+Na-2H]- 458.26767 207.7
[M]+ 437.29245 206.0
[M]- 437.29355 206.0
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.