CID 6481120

(5-fluoro-1h-indol-2-yl)methyl[?]ol

Structural Information

Molecular Formula
C34H46FN3O
SMILES
C1CCCN2[C@@H](CC1)C[C@]34C2[C@@]5(CC/C=C\CCCCN(C3)CC[C@H]4C(=C5)CC6=CC7=C(N6)C=CC(=C7)F)O
InChI
InChI=1S/C34H46FN3O/c35-27-12-13-31-25(19-27)20-28(36-31)21-26-22-34(39)15-8-4-1-2-5-9-16-37-18-14-30(26)33(24-37)23-29-11-7-3-6-10-17-38(29)32(33)34/h1,4,12-13,19-20,22,29-30,32,36,39H,2-3,5-11,14-18,21,23-24H2/b4-1-/t29-,30-,32?,33-,34-/m0/s1
InChIKey
QYWKFYMMWWIFCW-JVAPAJCCSA-N
Compound name
(1S,2R,4S,13S,16Z)-25-[(5-fluoro-1H-indol-2-yl)methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.3625 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.36978 221.8
[M+Na]+ 554.35172 223.1
[M-H]- 530.35522 220.4
[M+NH4]+ 549.39632 225.2
[M+K]+ 570.32566 219.3
[M+H-H2O]+ 514.35976 214.4
[M+HCOO]- 576.36070 219.1
[M+CH3COO]- 590.37635 219.3
[M+Na-2H]- 552.33717 212.6
[M]+ 531.36195 214.3
[M]- 531.36305 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.