CID 443289

Bq-123

Structural Information

Molecular Formula
C31H42N6O7
SMILES
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43
InChI
InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1
InChIKey
VYCMAAOURFJIHD-PJNXIOHISA-N
Compound name
2-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1444
References

607
Patents

610.3115 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.31878 243.1
[M+Na]+ 633.30072 243.8
[M-H]- 609.30422 236.8
[M+NH4]+ 628.34532 236.0
[M+K]+ 649.27466 237.9
[M+H-H2O]+ 593.30876 239.2
[M+HCOO]- 655.30970 236.9
[M+CH3COO]- 669.32535 249.7
[M+Na-2H]- 631.28617 242.5
[M]+ 610.31095 232.2
[M]- 610.31205 232.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.