CID 129903169

Hydroxymethyl-(1h-indol-3-ylmethyl)-trimethyl-[?]dione

Structural Information

Molecular Formula
C32H35N3O3
SMILES
C[C@H]\1C/C=C/[C@H]2C=C([C@H](C3[C@@]2(C4=CC=C(N4)C(=O)/C(=C1)/C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)CO
InChI
InChI=1S/C32H35N3O3/c1-18-7-6-8-23-14-22(17-36)20(3)29-27(15-21-16-33-25-10-5-4-9-24(21)25)35-31(38)32(23,29)28-12-11-26(34-28)30(37)19(2)13-18/h4-6,8-14,16,18,20,23,27,29,33-34,36H,7,15,17H2,1-3H3,(H,35,38)/b8-6+,19-13+/t18-,20+,23-,27-,29?,32+/m0/s1
InChIKey
RUJBSNUQPZHAFN-QXJZBIODSA-N
Compound name
(2S,5S,7S,10S,11E,14S,15E)-8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.26785 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.27513 221.9
[M+Na]+ 532.25707 229.1
[M-H]- 508.26057 223.0
[M+NH4]+ 527.30167 231.0
[M+K]+ 548.23101 220.6
[M+H-H2O]+ 492.26511 217.8
[M+HCOO]- 554.26605 228.0
[M+CH3COO]- 568.28170 226.6
[M+Na-2H]- 530.24252 214.0
[M]+ 509.26730 218.1
[M]- 509.26840 218.1
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.