CID 145712317

644979-14-6

Structural Information

Molecular Formula
C33H43N2O5S
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C\3/C(C4=CC=CC=C4N3CCCCS(=O)(=O)O)(C)C)CCCCCC(=O)O)C
InChI
InChI=1S/C33H42N2O5S/c1-32(2)25-15-7-9-17-27(25)34(22-11-5-6-21-31(36)37)29(32)19-14-20-30-33(3,4)26-16-8-10-18-28(26)35(30)23-12-13-24-41(38,39)40/h7-10,14-20H,5-6,11-13,21-24H2,1-4H3,(H-,36,37,38,39,40)/p+1
InChIKey
DEKFOCWEMVDQSN-UHFFFAOYSA-O
Compound name
6-[2-[(E,3Z)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.28925 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.29653 246.3
[M+Na]+ 602.27847 251.6
[M-H]- 578.28197 249.0
[M+NH4]+ 597.32307 255.8
[M+K]+ 618.25241 238.4
[M+H-H2O]+ 562.28651 242.7
[M+HCOO]- 624.28745 251.9
[M+CH3COO]- 638.30310 242.4
[M+Na-2H]- 600.26392 245.4
[M]+ 579.28870 253.3
[M]- 579.28980 253.3
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.