CID 9897686

Qsy9 succinimidyl ester

Structural Information

Molecular Formula
C43H39N4O13S3
SMILES
CN(C1=CC=C(C=C1)S(=O)(=O)O)C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=C(C=C5)S(=O)(=O)O)C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O
InChI
InChI=1S/C43H38N4O13S3/c1-44(28-7-13-32(14-8-28)62(53,54)55)30-11-17-34-37(25-30)59-38-26-31(45(2)29-9-15-33(16-10-29)63(56,57)58)12-18-35(38)42(34)36-5-3-4-6-39(36)61(51,52)46-23-21-27(22-24-46)43(50)60-47-40(48)19-20-41(47)49/h3-18,25-27H,19-24H2,1-2H3,(H-,53,54,55,56,57,58)/p+1
InChIKey
UFGPPUDYRGLQJT-UHFFFAOYSA-O
Compound name
[9-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]sulfonylphenyl]-6-(N-methyl-4-sulfoanilino)xanthen-3-ylidene]-methyl-(4-sulfophenyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1323
Patents

915.1676 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.17488 275.2
[M+Na]+ 938.15682 282.7
[M+NH4]+ 933.20142 279.7
[M+K]+ 954.13076 282.6
[M-H]- 914.16032 275.0
[M+Na-2H]- 936.14227 298.9
[M]+ 915.16705 278.4
[M]- 915.16815 278.4
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