PubChemLite - 112094-03-8 (C23H31N5O6S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])N=C(N2CC#CCN(CCO)CCO)SCC#CCN(CCO)CCO

InChI

InChI=1S/C23H31N5O6S/c29-14-10-25(11-15-30)7-1-2-9-27-22-6-5-20(28(33)34)19-21(22)24-23(27)35-18-4-3-8-26(12-16-31)13-17-32/h5-6,19,29-32H,7-18H2

InChIKey

GOECSLAKSBIVLQ-UHFFFAOYSA-N

Compound name

2-[4-[2-[4-[bis(2-hydroxyethyl)amino]but-2-ynylsulfanyl]-5-nitrobenzimidazol-1-yl]but-2-ynyl-(2-hydroxyethyl)amino]ethanol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	506.20678	217.2
[M+Na]+	528.18872	221.2
[M-H]-	504.19222	214.4
[M+NH4]+	523.23332	219.2
[M+K]+	544.16266	214.2
[M+H-H2O]+	488.19676	202.8
[M+HCOO]-	550.19770	218.7
[M+CH3COO]-	564.21335	240.8
[M+Na-2H]-	526.17417	213.7
[M]+	505.19895	211.0
[M]-	505.20005	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.20678

217.2

[M+Na]+

528.18872

221.2

[M-H]-

504.19222

214.4

[M+NH4]+

523.23332

219.2

[M+K]+

544.16266

214.2

[M+H-H2O]+

488.19676

202.8

[M+HCOO]-

550.19770

218.7

[M+CH3COO]-

564.21335

240.8

[M+Na-2H]-

526.17417

213.7

[M]+

505.19895

211.0

[M]-

505.20005

211.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

112094-03-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe