CID 13742552

Wxqruqlchxcmhu-uhfffaoysa-i

Structural Information

Molecular Formula
C32H29ClN8O21S6
SMILES
CC(=O)C(C(=O)NC1=C(C=C(C(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)NC3=CC(=CC=C3)S(=O)(=O)CCOS(=O)(=O)O)Cl)OC)N=NC4=CC5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H29ClN8O21S6/c1-15(42)28(41-40-23-12-20-16(9-26(23)66(52,53)54)8-19(64(46,47)48)11-25(20)65(49,50)51)29(43)35-21-14-27(67(55,56)57)22(13-24(21)61-2)36-32-38-30(33)37-31(39-32)34-17-4-3-5-18(10-17)63(44,45)7-6-62-68(58,59)60/h3-5,8-14,28H,6-7H2,1-2H3,(H,35,43)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H2,34,36,37,38,39)
InChIKey
GYJABISQMAFTGF-UHFFFAOYSA-N
Compound name
7-[[1-[4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-methoxy-5-sulfoanilino]-1,3-dioxobutan-2-yl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1087.946 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1088.9533 250.6
[M+Na]+ 1110.9352 259.6
[M+NH4]+ 1105.9798 256.7
[M+K]+ 1126.9092 258.4
[M-H]- 1086.9387 252.3
[M+Na-2H]- 1108.9207 279.6
[M]+ 1087.9455 255.2
[M]- 1087.9465 255.2
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