CID 18222850

Mir

Structural Information

Molecular Formula
C17H34N6O4S
SMILES
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CCSC)N
InChI
InChI=1S/C17H34N6O4S/c1-4-10(2)13(23-14(24)11(18)7-9-28-3)15(25)22-12(16(26)27)6-5-8-21-17(19)20/h10-13H,4-9,18H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)(H4,19,20,21)
InChIKey
AEQVPPGEJJBFEE-UHFFFAOYSA-N
Compound name
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.23624 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.24352 202.8
[M+Na]+ 441.22546 198.6
[M-H]- 417.22896 199.1
[M+NH4]+ 436.27006 208.2
[M+K]+ 457.19940 198.7
[M+H-H2O]+ 401.23350 192.9
[M+HCOO]- 463.23444 191.5
[M+CH3COO]- 477.25009 243.4
[M+Na-2H]- 439.21091 192.8
[M]+ 418.23569 199.4
[M]- 418.23679 199.4
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.