CID 129901097

Chaiyaphumine

Structural Information

Molecular Formula
C35H42N6O7
SMILES
CCC(=O)NC1[C@H](OC(=O)[C@@H](NC(=O)C2CCCN2C(=O)[C@H](NC(=O)[C@H](NC1=O)CC3=CC=CC=C3)C)CC4=CNC5=CC=CC=C54)C
InChI
InChI=1S/C35H42N6O7/c1-4-29(42)40-30-21(3)48-35(47)27(18-23-19-36-25-14-9-8-13-24(23)25)39-32(44)28-15-10-16-41(28)34(46)20(2)37-31(43)26(38-33(30)45)17-22-11-6-5-7-12-22/h5-9,11-14,19-21,26-28,30,36H,4,10,15-18H2,1-3H3,(H,37,43)(H,38,45)(H,39,44)(H,40,42)/t20-,21-,26-,27+,28?,30?/m1/s1
InChIKey
QSPXSYVWKDXNNL-PXQNXLBPSA-N
Compound name
N-[(3R,6R,10R,13S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.3115 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.31878 251.3
[M+Na]+ 681.30072 252.6
[M-H]- 657.30422 252.3
[M+NH4]+ 676.34532 242.7
[M+K]+ 697.27466 247.1
[M+H-H2O]+ 641.30876 245.4
[M+HCOO]- 703.30970 250.3
[M+CH3COO]- 717.32535 250.6
[M+Na-2H]- 679.28617 255.1
[M]+ 658.31095 242.1
[M]- 658.31205 242.1
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.