CID 76072165

Ks0q58nc7l

Structural Information

Molecular Formula
C16H32N6O2S2
SMILES
CN1CCN(CC1)C(=O)[C@H](CSSC[C@@H](C(=O)N2CCN(CC2)C)N)N
InChI
InChI=1S/C16H32N6O2S2/c1-19-3-7-21(8-4-19)15(23)13(17)11-25-26-12-14(18)16(24)22-9-5-20(2)6-10-22/h13-14H,3-12,17-18H2,1-2H3/t13-,14-/m0/s1
InChIKey
OTZBBNVLKDUVJM-KBPBESRZSA-N
Compound name
(2R)-2-amino-3-[[(2R)-2-amino-3-(4-methylpiperazin-1-yl)-3-oxopropyl]disulfanyl]-1-(4-methylpiperazin-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

8
Patents

404.20282 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.21010 189.5
[M+Na]+ 427.19204 188.8
[M-H]- 403.19554 186.8
[M+NH4]+ 422.23664 194.0
[M+K]+ 443.16598 184.1
[M+H-H2O]+ 387.20008 180.7
[M+HCOO]- 449.20102 186.7
[M+CH3COO]- 463.21667 224.8
[M+Na-2H]- 425.17749 182.6
[M]+ 404.20227 182.8
[M]- 404.20337 182.8
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