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

literature stripe

Patent stripe

patents stripe