CID 171498

56190-26-2

Structural Information

Molecular Formula
C42H46N14O20S6
SMILES
CC(=O)NCCCNC1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NCCCNC(=O)C)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H46N14O20S6/c1-23(57)43-15-3-17-45-37-51-39(55-41(53-37)49-31-21-29(77(59,60)61)11-13-33(31)79(65,66)67)47-27-9-7-25(35(19-27)81(71,72)73)5-6-26-8-10-28(20-36(26)82(74,75)76)48-40-52-38(46-18-4-16-44-24(2)58)54-42(56-40)50-32-22-30(78(62,63)64)12-14-34(32)80(68,69)70/h5-14,19-22H,3-4,15-18H2,1-2H3,(H,43,57)(H,44,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H3,45,47,49,51,53,55)(H3,46,48,50,52,54,56)
InChIKey
DONRROBZKDLYEZ-UHFFFAOYSA-N
Compound name
2-[[4-(3-acetamidopropylamino)-6-[4-[2-[4-[[4-(3-acetamidopropylamino)-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1258.1337 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1259.1410 310.5
[M+Na]+ 1281.1229 322.6
[M-H]- 1257.1264 312.4
[M+NH4]+ 1276.1675 315.3
[M+K]+ 1297.0969 306.3
[M+H-H2O]+ 1241.1310 297.6
[M+HCOO]- 1303.1319 314.8
[M+CH3COO]- 1317.1476 315.8
[M+Na-2H]- 1279.1084 327.1
[M]+ 1258.1332 344.5
[M]- 1258.1342 344.5
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.