CID 9801007

Bms-182657

Structural Information

Molecular Formula
C21H22N2O4S
SMILES
C1CC2=CC=CC=C2N(C(=O)[C@H]1NC(=O)[C@H](CC3=CC=CC=C3)S)CC(=O)O
InChI
InChI=1S/C21H22N2O4S/c24-19(25)13-23-17-9-5-4-8-15(17)10-11-16(21(23)27)22-20(26)18(28)12-14-6-2-1-3-7-14/h1-9,16,18,28H,10-13H2,(H,22,26)(H,24,25)/t16-,18-/m0/s1
InChIKey
TYXFDFMUHPWCDX-WMZOPIPTSA-N
Compound name
2-[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

366
Patents

398.13004 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13732 190.9
[M+Na]+ 421.11926 198.9
[M+NH4]+ 416.16386 195.8
[M+K]+ 437.09320 193.3
[M-H]- 397.12276 192.8
[M+Na-2H]- 419.10471 194.7
[M]+ 398.12949 192.7
[M]- 398.13059 192.7
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

patents stripe