PubChemLite - Schembl13645088 (C18H27BF2N5O12P3S)

Structural Information

Molecular Formula

SMILES

[B]P(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OP(=O)(C(F)(F)P(=O)(O)OCCSC(=O)C(C)(C)C)O

InChI

InChI=1S/C18H27BF2N5O12P3S/c1-10-8-26(16(29)23-14(10)27)13-7-11(24-25-22)12(37-13)9-36-41(19,34)38-40(32,33)18(20,21)39(30,31)35-5-6-42-15(28)17(2,3)4/h8,11-13H,5-7,9H2,1-4H3,(H,30,31)(H,32,33)(H,23,27,29)/t11-,12+,13+,41?/m0/s1

InChIKey

UQMKSWCDFBLXEN-MFEDSQRKSA-N

Compound name

None

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]+	680.07234	243.3
[M+Na]+	702.05428	253.0
[M-H]-	678.05778	258.0
[M+NH4]+	697.09888	257.8
[M+K]+	718.02822	243.5
[M+H-H2O]+	662.06232	212.0
[M+HCOO]-	724.06326	271.6
[M+CH3COO]-	738.07891	260.1
[M+Na-2H]-	700.03973	241.5
[M]+	679.06451	240.5
[M]-	679.06561	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.07234

243.3

[M+Na]+

702.05428

253.0

[M-H]-

678.05778

258.0

[M+NH4]+

697.09888

257.8

[M+K]+

718.02822

243.5

[M+H-H2O]+

662.06232

212.0

[M+HCOO]-

724.06326

271.6

[M+CH3COO]-

738.07891

260.1

[M+Na-2H]-

700.03973

241.5

[M]+

679.06451

240.5

[M]-

679.06561

240.5

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

Schembl13645088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe