CID 5477294

34391-94-1

Structural Information

Molecular Formula
C30H38N10O12S2
SMILES
COC1=NC(=NC(=N1)N(CCO)CCO)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)OC)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H38N10O12S2/c1-51-29-35-25(33-27(37-29)39(9-13-41)10-14-42)31-21-7-5-19(23(17-21)53(45,46)47)3-4-20-6-8-22(18-24(20)54(48,49)50)32-26-34-28(38-30(36-26)52-2)40(11-15-43)12-16-44/h3-8,17-18,41-44H,9-16H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,31,33,35,37)(H,32,34,36,38)/b4-3+
InChIKey
NXVLPCPHELYQAF-ONEGZZNKSA-N
Compound name
5-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

794.2112 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.21848 263.1
[M+Na]+ 817.20042 270.9
[M-H]- 793.20392 255.6
[M+NH4]+ 812.24502 264.1
[M+K]+ 833.17436 253.6
[M+H-H2O]+ 777.20846 244.0
[M+HCOO]- 839.20940 265.0
[M+CH3COO]- 853.22505 268.1
[M+Na-2H]- 815.18587 272.3
[M]+ 794.21065 289.1
[M]- 794.21175 289.1
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

patents stripe