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

291
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

literature stripe

Patent stripe

patents stripe