CID 129903147

(2r,5s,9s,10r,11e,14s,16r)-9-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione

Structural Information

Molecular Formula
C32H37N3O3
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C(C3[C@@]2(C4=CC=C(N4)C(=O)[C@@H](C1)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)C)O
InChI
InChI=1S/C32H37N3O3/c1-17-8-7-10-23-30(37)20(4)19(3)28-26(15-21-16-33-24-11-6-5-9-22(21)24)35-31(38)32(23,28)27-13-12-25(34-27)29(36)18(2)14-17/h5-7,9-13,16-18,23,26,28,30,33-34,37H,8,14-15H2,1-4H3,(H,35,38)/b10-7+/t17-,18+,23-,26-,28?,30+,32+/m0/s1
InChIKey
KJMPCWQWZNLNTM-MSFVSUDISA-N
Compound name
(2R,5S,9S,10R,11E,14S,16R)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,18-tetraene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.28348 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.29076 224.0
[M+Na]+ 534.27270 231.1
[M-H]- 510.27620 224.9
[M+NH4]+ 529.31730 233.3
[M+K]+ 550.24664 222.7
[M+H-H2O]+ 494.28074 220.4
[M+HCOO]- 556.28168 228.6
[M+CH3COO]- 570.29733 228.4
[M+Na-2H]- 532.25815 214.5
[M]+ 511.28293 219.3
[M]- 511.28403 219.3
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.