CID 13742552

Pentasodium 7-((1-((4-((4-chloro-6-(3-((2-(sulfonatooxy)ethyl)sulfonyl)anilino)-1,3,5-triazin-2-yl)amino)-2-methoxy-5-sulfonatophenyl)carbamoyl)-2-oxopropyl)azo)-1,3,6-naphthalenetrisulfonate

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 251.4
[M+Na]+ 1110.9352 264.3
[M-H]- 1086.9387 256.1
[M+NH4]+ 1105.9798 257.8
[M+K]+ 1126.9092 248.1
[M+H-H2O]+ 1070.9433 242.0
[M+HCOO]- 1132.9442 258.9
[M+CH3COO]- 1146.9599 261.6
[M+Na-2H]- 1108.9207 272.2
[M]+ 1087.9455 287.3
[M]- 1087.9465 287.3
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