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 263.3
[M+Na]+ 938.15682 278.0
[M-H]- 914.16032 267.4
[M+NH4]+ 933.20142 271.0
[M+K]+ 954.13076 263.6
[M+H-H2O]+ 898.16486 249.5
[M+HCOO]- 960.16580 272.0
[M+CH3COO]- 974.18145 274.8
[M+Na-2H]- 936.14227 282.0
[M]+ 915.16705 314.4
[M]- 915.16815 314.4
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