CID 20576007

2-[3-[1,1-dimethyl-3-(4-sulfobutyl)-1,3-dihydro-benzo[e]indol-2-ylidene]-propenyl]-1,1-dimethyl-3-(4-sulfobutyl)-1h-benzo[e]indolium hydroxide, inner salt, sodium salt

Structural Information

Molecular Formula
C39H45N2O6S2
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)/C=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)C
InChI
InChI=1S/C39H44N2O6S2/c1-38(2)34(40(24-9-11-26-48(42,43)44)32-22-20-28-14-5-7-16-30(28)36(32)38)18-13-19-35-39(3,4)37-31-17-8-6-15-29(31)21-23-33(37)41(35)25-10-12-27-49(45,46)47/h5-8,13-23H,9-12,24-27H2,1-4H3,(H-,42,43,44,45,46,47)/p+1
InChIKey
WCIZUCMTRNTGPF-UHFFFAOYSA-O
Compound name
4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

701.2719 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.27918 272.9
[M+Na]+ 724.26112 279.0
[M-H]- 700.26462 276.4
[M+NH4]+ 719.30572 279.1
[M+K]+ 740.23506 266.1
[M+H-H2O]+ 684.26916 268.9
[M+HCOO]- 746.27010 271.9
[M+CH3COO]- 760.28575 261.5
[M+Na-2H]- 722.24657 278.7
[M]+ 701.27135 283.0
[M]- 701.27245 283.0
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

patents stripe