CID 155802094

Ncp-e1

Structural Information

Molecular Formula
C39H52N8O9
SMILES
CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C=NC(C(=O)NCC(=O)NC(C(=O)N1)CCC(=O)N)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CO
InChI
InChI=1S/C39H52N8O9/c1-3-23(2)34-38(55)45-30(22-48)39(56)47-17-7-10-31(47)37(54)43-26(18-24-8-5-4-6-9-24)20-41-29(19-25-11-13-27(49)14-12-25)35(52)42-21-33(51)44-28(36(53)46-34)15-16-32(40)50/h4-6,8-9,11-14,20,23,26,28-31,34,48-49H,3,7,10,15-19,21-22H2,1-2H3,(H2,40,50)(H,42,52)(H,43,54)(H,44,51)(H,45,55)(H,46,53)
InChIKey
HQOVNNILDNLNSB-UHFFFAOYSA-N
Compound name
3-[18-benzyl-6-butan-2-yl-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.38574 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.39302 266.8
[M+Na]+ 799.37496 270.5
[M-H]- 775.37846 254.0
[M+NH4]+ 794.41956 263.3
[M+K]+ 815.34890 251.3
[M+H-H2O]+ 759.38300 234.9
[M+HCOO]- 821.38394 264.4
[M+CH3COO]- 835.39959 267.5
[M+Na-2H]- 797.36041 264.4
[M]+ 776.38519 274.0
[M]- 776.38629 274.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.