CID 129906056

Chaiyaphumines

Structural Information

Molecular Formula
C40H44N6O7
SMILES
C[C@@H]1C(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCCC2C(=O)N[C@H](C(=O)O1)CC3=CNC4=CC=CC=C43)C)CC5=CC=CC=C5)NC(=O)CC6=CC=CC=C6
InChI
InChI=1S/C40H44N6O7/c1-24-39(51)46-19-11-18-33(46)37(49)44-32(22-28-23-41-30-17-10-9-16-29(28)30)40(52)53-25(2)35(45-34(47)21-27-14-7-4-8-15-27)38(50)43-31(36(48)42-24)20-26-12-5-3-6-13-26/h3-10,12-17,23-25,31-33,35,41H,11,18-22H2,1-2H3,(H,42,48)(H,43,50)(H,44,49)(H,45,47)/t24-,25-,31-,32+,33?,35?/m1/s1
InChIKey
YZLRYEXQPAXUDX-PSIOLFERSA-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]-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

720.32715 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.33443 257.8
[M+Na]+ 743.31637 269.6
[M-H]- 719.31987 261.5
[M+NH4]+ 738.36097 245.9
[M+K]+ 759.29031 251.8
[M+H-H2O]+ 703.32441 250.4
[M+HCOO]- 765.32535 263.3
[M+CH3COO]- 779.34100 266.5
[M+Na-2H]- 741.30182 262.2
[M]+ 720.32660 277.2
[M]- 720.32770 277.2
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

patents stripe