CID 5287712

24429-05-8

Structural Information

Molecular Formula
C18H30N8O6S
SMILES
CCNC1=NC(=NC(=N1)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)NC(C)C
InChI
InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11-/m0/s1
InChIKey
WDLCRTLULMGVMR-QWRGUYRKSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

486.2009 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.20818 207.4
[M+Na]+ 509.19012 205.1
[M-H]- 485.19362 203.1
[M+NH4]+ 504.23472 207.2
[M+K]+ 525.16406 204.2
[M+H-H2O]+ 469.19816 197.2
[M+HCOO]- 531.19910 216.4
[M+CH3COO]- 545.21475 248.8
[M+Na-2H]- 507.17557 203.4
[M]+ 486.20035 207.4
[M]- 486.20145 207.4
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.