CID 65644

Cistinexine

Structural Information

Molecular Formula
C50H60Br4N6O6S2
SMILES
CN(CC1=C(C(=CC(=C1)Br)Br)NC(=O)[C@H](CSSC[C@@H](C(=O)NC2=C(C=C(C=C2Br)Br)CN(C)C3CCCCC3)NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5)C6CCCCC6
InChI
InChI=1S/C50H60Br4N6O6S2/c1-59(39-19-11-5-12-20-39)27-35-23-37(51)25-41(53)45(35)57-47(61)43(55-49(63)65-29-33-15-7-3-8-16-33)31-67-68-32-44(56-50(64)66-30-34-17-9-4-10-18-34)48(62)58-46-36(24-38(52)26-42(46)54)28-60(2)40-21-13-6-14-22-40/h3-4,7-10,15-18,23-26,39-40,43-44H,5-6,11-14,19-22,27-32H2,1-2H3,(H,55,63)(H,56,64)(H,57,61)(H,58,62)/t43-,44-/m0/s1
InChIKey
UVOSLKVETODLTR-CXNSMIOJSA-N
Compound name
benzyl N-[(2R)-1-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-[[(2R)-3-[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]anilino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

234
Patents

1220.075 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1221.0823 225.0
[M+Na]+ 1243.0642 218.2
[M-H]- 1219.0677 228.6
[M+NH4]+ 1238.1088 221.4
[M+K]+ 1259.0382 209.5
[M+H-H2O]+ 1203.0723 236.0
[M+HCOO]- 1265.0732 220.7
[M+CH3COO]- 1279.0889 282.4
[M+Na-2H]- 1241.0497 327.6
[M]+ 1220.0745 332.0
[M]- 1220.0755 332.0
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