CID 18222907

Mmr

Structural Information

Molecular Formula
C16H32N6O4S2
SMILES
CSCCC(C(=O)NC(CCSC)C(=O)NC(CCCN=C(N)N)C(=O)O)N
InChI
InChI=1S/C16H32N6O4S2/c1-27-8-5-10(17)13(23)21-11(6-9-28-2)14(24)22-12(15(25)26)4-3-7-20-16(18)19/h10-12H,3-9,17H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)
InChIKey
OXIWIYOJVNOKOV-UHFFFAOYSA-N
Compound name
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

436.19266 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.19994 198.8
[M+Na]+ 459.18188 194.0
[M-H]- 435.18538 193.7
[M+NH4]+ 454.22648 209.7
[M+K]+ 475.15582 191.1
[M+H-H2O]+ 419.18992 188.2
[M+HCOO]- 481.19086 196.9
[M+CH3COO]- 495.20651 243.0
[M+Na-2H]- 457.16733 191.1
[M]+ 436.19211 195.9
[M]- 436.19321 195.9
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.