CID 155802174

Ncp-e3

Structural Information

Molecular Formula
C36H54N8O9
SMILES
CC1CC2C(=O)NC(C=NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CO)C(C)C)CCC(=O)N)CC3=CC=C(C=C3)O)CC(C)C
InChI
InChI=1S/C36H54N8O9/c1-19(2)12-23-15-38-26(14-22-6-8-24(46)9-7-22)32(49)39-16-30(48)41-25(10-11-29(37)47)33(50)43-31(20(3)4)35(52)42-27(18-45)36(53)44-17-21(5)13-28(44)34(51)40-23/h6-9,15,19-21,23,25-28,31,45-46H,10-14,16-18H2,1-5H3,(H2,37,47)(H,39,49)(H,40,51)(H,41,48)(H,42,52)(H,43,50)
InChIKey
LIIVFSHVCGATJG-UHFFFAOYSA-N
Compound name
3-[3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-18-(2-methylpropyl)-2,5,8,11,14,20-hexaoxo-6-propan-2-yl-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

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.40865 268.3
[M+Na]+ 765.39059 270.7
[M-H]- 741.39409 255.4
[M+NH4]+ 760.43519 264.3
[M+K]+ 781.36453 251.4
[M+H-H2O]+ 725.39863 237.6
[M+HCOO]- 787.39957 265.3
[M+CH3COO]- 801.41522 268.5
[M+Na-2H]- 763.37604 266.4
[M]+ 742.40082 273.1
[M]- 742.40192 273.1
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.