CID 452706

Texas red

Structural Information

Molecular Formula
C31H30ClN2O6S2
SMILES
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)S(=O)(=O)Cl)S(=O)(=O)O)CCC7
InChI
InChI=1S/C31H29ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17H,1-8,11-14H2/p+1
InChIKey
MPLHNVLQVRSVEE-UHFFFAOYSA-O
Compound name
5-chlorosulfonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

445
References

98103
Patents

625.12335 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.13063 224.3
[M+Na]+ 648.11257 240.9
[M+NH4]+ 643.15717 233.3
[M+K]+ 664.08651 230.3
[M-H]- 624.11607 230.6
[M+Na-2H]- 646.09802 228.5
[M]+ 625.12280 230.3
[M]- 625.12390 230.3
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

patents stripe