CID 155801647

Dtxsid001046659

Structural Information

Molecular Formula
C29H45N5O7
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H]([C@H](C)CC)C(=O)O)CCC2=CC=C(C=C2)O
InChI
InChI=1S/C29H45N5O7/c1-5-17(3)23-27(38)31-22(15-12-19-10-13-20(35)14-11-19)25(36)30-16-8-7-9-21(26(37)33-23)32-29(41)34-24(28(39)40)18(4)6-2/h10-11,13-14,17-18,21-24,35H,5-9,12,15-16H2,1-4H3,(H,30,36)(H,31,38)(H,33,37)(H,39,40)(H2,32,34,41)/t17-,18+,21+,22-,23-,24-/m0/s1
InChIKey
BEGARHAEPVBWAE-NSDNVYNZSA-N
Compound name
(2S,3R)-2-[[(3S,6S,9R)-6-[(2S)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.3319 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.33918 235.7
[M+Na]+ 598.32112 232.0
[M-H]- 574.32462 228.8
[M+NH4]+ 593.36572 228.1
[M+K]+ 614.29506 228.9
[M+H-H2O]+ 558.32916 229.9
[M+HCOO]- 620.33010 235.9
[M+CH3COO]- 634.34575 250.2
[M+Na-2H]- 596.30657 223.7
[M]+ 575.33135 223.7
[M]- 575.33245 223.7
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.