CID 303808

Nsc193489

Structural Information

Molecular Formula
C38H66N4S4
SMILES
CC12CC3CC(C1)(CC(C3)(C2)SCCCCCN=C(CSSCC(=NCCCCCSC45CC6CC(C4)(CC(C6)(C5)C)C)N)N)C
InChI
InChI=1S/C38H66N4S4/c1-33-15-29-16-34(2,23-33)26-37(19-29,25-33)43-13-9-5-7-11-41-31(39)21-45-46-22-32(40)42-12-8-6-10-14-44-38-20-30-17-35(3,27-38)24-36(4,18-30)28-38/h29-30H,5-28H2,1-4H3,(H2,39,41)(H2,40,42)
InChIKey
KEEGHGGOEXCNIC-UHFFFAOYSA-N
Compound name
2-[[2-amino-2-[5-[(3,5-dimethyl-1-adamantyl)sulfanyl]pentylimino]ethyl]disulfanyl]-N'-[5-[(3,5-dimethyl-1-adamantyl)sulfanyl]pentyl]ethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.41705 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.42433 204.9
[M+Na]+ 729.40627 191.2
[M-H]- 705.40977 181.9
[M+NH4]+ 724.45087 216.3
[M+K]+ 745.38021 188.4
[M+H-H2O]+ 689.41431 193.2
[M+HCOO]- 751.41525 176.9
[M+CH3COO]- 765.43090 196.8
[M+Na-2H]- 727.39172 226.4
[M]+ 706.41650 208.7
[M]- 706.41760 208.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.