CID 5465490

Nsc649677

Structural Information

Molecular Formula
C29H31N5O8S
SMILES
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C(=NC4=CC=CC=C42)C5=C(N3)C=CC(=C5)NC6C(C(C(C(O6)CO)O)O)O
InChI
InChI=1S/C29H31N5O8S/c1-41-21-12-15(34-43(2,39)40)8-10-20(21)33-23-16-5-3-4-6-18(16)31-24-17-11-14(7-9-19(17)32-25(23)24)30-29-28(38)27(37)26(36)22(13-35)42-29/h3-12,22,26-30,32,34-38H,13H2,1-2H3,(H,31,33)
InChIKey
CLJYZHCDEHGXHG-UHFFFAOYSA-N
Compound name
N-[3-methoxy-4-[[7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-10H-indolo[3,2-b]quinolin-11-yl]amino]phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.18933 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.19661 238.8
[M+Na]+ 632.17855 248.1
[M-H]- 608.18205 235.1
[M+NH4]+ 627.22315 242.4
[M+K]+ 648.15249 243.4
[M+H-H2O]+ 592.18659 221.9
[M+HCOO]- 654.18753 243.9
[M+CH3COO]- 668.20318 247.6
[M+Na-2H]- 630.16400 253.6
[M]+ 609.18878 265.2
[M]- 609.18988 265.2
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

No patent data available for this compound.