CID 178137

Ambamustine

Structural Information

Molecular Formula
C29H39Cl2FN4O4S
SMILES
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)[C@H](CC2=CC=C(C=C2)F)N
InChI
InChI=1S/C29H39Cl2FN4O4S/c1-3-40-29(39)25(11-16-41-2)34-28(38)26(35-27(37)24(33)18-20-7-9-22(32)10-8-20)19-21-5-4-6-23(17-21)36(14-12-30)15-13-31/h4-10,17,24-26H,3,11-16,18-19,33H2,1-2H3,(H,34,38)(H,35,37)/t24-,25-,26-/m0/s1
InChIKey
XPGDODOEEWLHOI-GSDHBNRESA-N
Compound name
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

12942
Patents

628.2053 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.21258 245.4
[M+Na]+ 651.19452 243.4
[M-H]- 627.19802 248.7
[M+NH4]+ 646.23912 247.5
[M+K]+ 667.16846 238.5
[M+H-H2O]+ 611.20256 236.3
[M+HCOO]- 673.20350 249.0
[M+CH3COO]- 687.21915 272.2
[M+Na-2H]- 649.17997 236.8
[M]+ 628.20475 253.2
[M]- 628.20585 253.2
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