CID 155802300

Ncp-e2

Structural Information

Molecular Formula
C36H54N8O9
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)CC(C)C)CO
InChI
InChI=1S/C36H54N8O9/c1-5-21(4)31-35(52)42-27(19-45)36(53)44-14-6-7-28(44)34(51)40-23(15-20(2)3)17-38-26(16-22-8-10-24(46)11-9-22)32(49)39-18-30(48)41-25(33(50)43-31)12-13-29(37)47/h8-11,17,20-21,23,25-28,31,45-46H,5-7,12-16,18-19H2,1-4H3,(H2,37,47)(H,39,49)(H,40,51)(H,41,48)(H,42,52)(H,43,50)
InChIKey
RDSXOMRMGOPDCR-UHFFFAOYSA-N
Compound name
3-[6-butan-2-yl-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-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

742.40137 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.40865 267.3
[M+Na]+ 765.39059 269.5
[M-H]- 741.39409 254.1
[M+NH4]+ 760.43519 263.2
[M+K]+ 781.36453 250.6
[M+H-H2O]+ 725.39863 236.2
[M+HCOO]- 787.39957 264.2
[M+CH3COO]- 801.41522 267.4
[M+Na-2H]- 763.37604 264.9
[M]+ 742.40082 271.8
[M]- 742.40192 271.8
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.