CID 146682330

Mgd-703

Structural Information

Molecular Formula
C24H41N4O14S3
SMILES
CC(C(C1=CC(=C(C=C1)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C(CCCN(CC=C(C)C)C(=N)N)[N+](C)(C)C
InChI
InChI=1S/C24H40N4O14S3/c1-16(2)11-13-27(24(25)26)12-7-8-20(28(4,5)6)23(29)40-17(3)22(42-45(36,37)38)18-9-10-21(41-44(33,34)35)19(14-18)15-39-43(30,31)32/h9-11,14,17,20,22H,7-8,12-13,15H2,1-6H3,(H5-,25,26,30,31,32,33,34,35,36,37,38)/p+1
InChIKey
YRCMJUMYISWWOS-UHFFFAOYSA-O
Compound name
[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-1-oxo-1-[1-sulfooxy-1-[4-sulfooxy-3-(sulfooxymethyl)phenyl]propan-2-yl]oxypentan-2-yl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.17816 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.18544 220.4
[M+Na]+ 728.16738 224.2
[M-H]- 704.17088 233.8
[M+NH4]+ 723.21198 233.5
[M+K]+ 744.14132 221.7
[M+H-H2O]+ 688.17542 211.0
[M+HCOO]- 750.17636 220.7
[M+CH3COO]- 764.19201 264.1
[M+Na-2H]- 726.15283 244.8
[M]+ 705.17761 222.2
[M]- 705.17871 222.2
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

No patent data available for this compound.