CID 172653096

176978-76-0

Structural Information

Molecular Formula
C51H55N4O20S4
SMILES
CC1(C(=[N+](C2=C1C3=C(C=C2)C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)CCCCCC(=O)ON4C(=O)CCC4=O)C=C/C=C\5/C(C6=C(N5CCCCCC(=O)ON7C(=O)CCC7=O)C=CC8=C6C=C(C=C8S(=O)(=O)O)S(=O)(=O)O)(C)C)C
InChI
InChI=1S/C51H54N4O20S4/c1-50(2)40(52(24-9-5-7-14-46(60)74-54-42(56)20-21-43(54)57)36-18-16-32-34(48(36)50)26-30(76(62,63)64)28-38(32)78(68,69)70)12-11-13-41-51(3,4)49-35-27-31(77(65,66)67)29-39(79(71,72)73)33(35)17-19-37(49)53(41)25-10-6-8-15-47(61)75-55-44(58)22-23-45(55)59/h11-13,16-19,26-29H,5-10,14-15,20-25H2,1-4H3,(H3-,62,63,64,65,66,67,68,69,70,71,72,73)/p+1
InChIKey
USIATRQVIRQFLY-UHFFFAOYSA-O
Compound name
(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1171.2292 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1172.2365 252.1
[M+Na]+ 1194.2184 268.9
[M-H]- 1170.2219 256.9
[M+NH4]+ 1189.2630 259.9
[M+K]+ 1210.1924 255.9
[M+H-H2O]+ 1154.2265 243.4
[M+HCOO]- 1216.2274 261.0
[M+CH3COO]- 1230.2431 263.9
[M+Na-2H]- 1192.2039 258.3
[M]+ 1171.2287 290.0
[M]- 1171.2297 290.0
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.