CID 129903247

(2s,5r,7s,8s,9s,10r,11e,14s,15e)-9-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,14,16-tetramethyl-22-oxa-4,21-diazapentacyclo[16.2.1.15,8.02,6.02,10]docosa-1(20),11,15,18-tetraene-3,17-dione

Structural Information

Molecular Formula
C32H35N3O4
SMILES
C[C@H]\1C/C=C/[C@H]2[C@@H]([C@@]3([C@H](C4[C@@]2(C5=CC=C(N5)C(=O)/C(=C1)/C)C(=O)N[C@@]4(O3)CC6=CNC7=CC=CC=C76)C)C)O
InChI
InChI=1S/C32H35N3O4/c1-17-8-7-10-22-28(37)30(4)19(3)27-31(39-30,15-20-16-33-23-11-6-5-9-21(20)23)35-29(38)32(22,27)25-13-12-24(34-25)26(36)18(2)14-17/h5-7,9-14,16-17,19,22,27-28,33-34,37H,8,15H2,1-4H3,(H,35,38)/b10-7+,18-14+/t17-,19-,22-,27?,28-,30-,31+,32+/m0/s1
InChIKey
GAMLBHMRIRKCAU-HMPMBWRJSA-N
Compound name
(2S,5R,7S,8S,9S,10R,11E,14S,15E)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-22-oxa-4,21-diazapentacyclo[16.2.1.15,8.02,6.02,10]docosa-1(20),11,15,18-tetraene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.26276 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.27004 216.8
[M+Na]+ 548.25198 225.3
[M-H]- 524.25548 218.2
[M+NH4]+ 543.29658 231.1
[M+K]+ 564.22592 218.7
[M+H-H2O]+ 508.26002 214.0
[M+HCOO]- 570.26096 219.9
[M+CH3COO]- 584.27661 222.1
[M+Na-2H]- 546.23743 210.3
[M]+ 525.26221 216.7
[M]- 525.26331 216.7
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.