PubChemLite - 864953-38-8 (C33H42N7O8P)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2N(C=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)COP(=O)(OC(C)(C)C)OC(C)(C)C)OC

InChI

InChI=1S/C33H42N7O8P/c1-22-35-20-40(36-22)29-27-26(25(45-8)18-34-29)24(19-39(27)21-46-49(44,47-32(2,3)4)48-33(5,6)7)28(41)31(43)38-16-14-37(15-17-38)30(42)23-12-10-9-11-13-23/h9-13,18-20H,14-17,21H2,1-8H3

InChIKey

BUZHZKZUOFOXHE-UHFFFAOYSA-N

Compound name

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methyl ditert-butyl phosphate

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]+	696.29054	243.8
[M+Na]+	718.27248	250.7
[M+NH4]+	713.31708	241.4
[M+K]+	734.24642	256.4
[M-H]-	694.27598	242.5
[M+Na-2H]-	716.25793	247.2
[M]+	695.28271	243.8
[M]-	695.28381	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.29054

243.8

[M+Na]+

718.27248

250.7

[M+NH4]+

713.31708

241.4

[M+K]+

734.24642

256.4

[M-H]-

694.27598

242.5

[M+Na-2H]-

716.25793

247.2

[M]+

695.28271

243.8

[M]-

695.28381

243.8

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

864953-38-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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