CID 71594797

(e)-[(2s,3z)-3-ethylidene-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]fluoren-2-yl]-(hydroxymethylene)[?]ol

Structural Information

Molecular Formula
C39H42N2O2
SMILES
C/C=C\1/CC2CCC3=C(C2C[C@@H]1C4=CN5[C@H]6[C@H]([C@@H]4O)[C@H]\7C[C@H]8C6(CCN8C/C7=C/O)C9=CC=CC=C95)CC1=CC=CC=C31
InChI
InChI=1S/C39H42N2O2/c1-2-22-15-24-11-12-27-26-8-4-3-7-23(26)16-31(27)29(24)17-28(22)32-20-41-34-10-6-5-9-33(34)39-13-14-40-19-25(21-42)30(18-35(39)40)36(37(32)43)38(39)41/h2-10,20-21,24,28-30,35-38,42-43H,11-19H2,1H3/b22-2-,25-21-/t24?,28-,29?,30-,35-,36-,37+,38-,39?/m0/s1
InChIKey
OKHLHQMUKAAGET-ULLITPIYSA-N
Compound name
(11S,12R,13R,14E,19S,21S)-10-[(2S,3Z)-3-ethylidene-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]fluoren-2-yl]-14-(hydroxymethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.32465 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.33193 223.6
[M+Na]+ 593.31387 224.1
[M-H]- 569.31737 226.6
[M+NH4]+ 588.35847 236.6
[M+K]+ 609.28781 212.2
[M+H-H2O]+ 553.32191 210.5
[M+HCOO]- 615.32285 217.5
[M+CH3COO]- 629.33850 224.7
[M+Na-2H]- 591.29932 212.2
[M]+ 570.32410 214.3
[M]- 570.32520 214.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.