CID 9059

Tryptophan mustard

Structural Information

Molecular Formula
C15H19Cl2N3O2
SMILES
C1=CC2=C(C=C1N(CCCl)CCCl)C(=CN2)CC(C(=O)O)N
InChI
InChI=1S/C15H19Cl2N3O2/c16-3-5-20(6-4-17)11-1-2-14-12(8-11)10(9-19-14)7-13(18)15(21)22/h1-2,8-9,13,19H,3-7,18H2,(H,21,22)
InChIKey
DGRNTPAKIUYGJI-UHFFFAOYSA-N
Compound name
2-amino-3-[5-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.08542 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09270 177.5
[M+Na]+ 366.07464 184.6
[M-H]- 342.07814 178.3
[M+NH4]+ 361.11924 192.3
[M+K]+ 382.04858 178.2
[M+H-H2O]+ 326.08268 171.7
[M+HCOO]- 388.08362 188.8
[M+CH3COO]- 402.09927 212.0
[M+Na-2H]- 364.06009 177.5
[M]+ 343.08487 181.2
[M]- 343.08597 181.2
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

No patent data available for this compound.