CID 129903255

(2r,5s,7s,8r,10s,11r,12e,15s,16e)-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.02,6.02,11.08,10]docosa-1(21),12,16,19-tetraene-3,18-dione

Structural Information

Molecular Formula
C32H35N3O3
SMILES
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H](C4[C@@]2(C5=CC=C(N5)C(=O)/C(=C1)/C)C(=O)N[C@H]4CC6=CNC7=CC=CC=C76)C)C
InChI
InChI=1S/C32H35N3O3/c1-17-8-7-10-22-29-31(4,38-29)19(3)27-25(15-20-16-33-23-11-6-5-9-21(20)23)35-30(37)32(22,27)26-13-12-24(34-26)28(36)18(2)14-17/h5-7,9-14,16-17,19,22,25,27,29,33-34H,8,15H2,1-4H3,(H,35,37)/b10-7+,18-14+/t17-,19-,22-,25-,27?,29-,31+,32+/m0/s1
InChIKey
YMQTZYUIPHVTQQ-PNBODOQJSA-N
Compound name
(2R,5S,7S,8R,10S,11R,12E,15S,16E)-5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.02,6.02,11.08,10]docosa-1(21),12,16,19-tetraene-3,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.26785 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.27513 214.5
[M+Na]+ 532.25707 224.8
[M-H]- 508.26057 217.7
[M+NH4]+ 527.30167 221.4
[M+K]+ 548.23101 217.6
[M+H-H2O]+ 492.26511 212.6
[M+HCOO]- 554.26605 218.4
[M+CH3COO]- 568.28170 220.0
[M+Na-2H]- 530.24252 208.5
[M]+ 509.26730 215.7
[M]- 509.26840 215.7
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.