CID 14608354

C3a anaphylatoxin

Structural Information

Molecular Formula
C10H17N7O12S2
SMILES
C1C(C(C23N1C(=N)N(C(C2N=C(N3)N)COC(=O)NS(=O)(=O)O)O)(O)O)OS(=O)(=O)O
InChI
InChI=1S/C10H17N7O12S2/c11-6-13-5-3(2-28-8(18)15-30(22,23)24)17(21)7(12)16-1-4(29-31(25,26)27)10(19,20)9(5,16)14-6/h3-5,12,19-21H,1-2H2,(H,15,18)(H3,11,13,14)(H,22,23,24)(H,25,26,27)
InChIKey
HUDHMIUZDXZZRC-UHFFFAOYSA-N
Compound name
(2-amino-5,10,10-trihydroxy-6-imino-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl)methoxycarbonylsulfamic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

491.03766 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.04494 181.2
[M+Na]+ 514.02688 185.6
[M-H]- 490.03038 172.9
[M+NH4]+ 509.07148 181.3
[M+K]+ 530.00082 183.2
[M+H-H2O]+ 474.03492 167.5
[M+HCOO]- 536.03586 184.0
[M+CH3COO]- 550.05151 189.0
[M+Na-2H]- 512.01233 185.9
[M]+ 491.03711 188.0
[M]- 491.03821 188.0
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.