CID 139589786

Namalide c

Structural Information

Molecular Formula
C28H43N5O7
SMILES
CC[C@@H](C)[C@@H](C(=O)O)NC(=O)N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CCC2=CC=C(C=C2)O
InChI
InChI=1S/C28H43N5O7/c1-5-17(4)23(27(38)39)33-28(40)31-20-8-6-7-15-29-24(35)21(14-11-18-9-12-19(34)13-10-18)30-26(37)22(16(2)3)32-25(20)36/h9-10,12-13,16-17,20-23,34H,5-8,11,14-15H2,1-4H3,(H,29,35)(H,30,37)(H,32,36)(H,38,39)(H2,31,33,40)/t17-,20-,21+,22+,23+/m1/s1
InChIKey
VYCMKIJKBUVUBL-KJWUJUMESA-N
Compound name
(2S,3R)-2-[[(3S,6S,9R)-3-[2-(4-hydroxyphenyl)ethyl]-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

561.3162 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.32348 232.1
[M+Na]+ 584.30542 228.8
[M-H]- 560.30892 225.3
[M+NH4]+ 579.35002 225.0
[M+K]+ 600.27936 225.7
[M+H-H2O]+ 544.31346 226.4
[M+HCOO]- 606.31440 232.5
[M+CH3COO]- 620.33005 247.4
[M+Na-2H]- 582.29087 220.4
[M]+ 561.31565 219.7
[M]- 561.31675 219.7
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.