PubChemLite - Dc 102 (C23H33N3O6)

Structural Information

Molecular Formula

SMILES

CC/C=C/1\CC2C(NC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)NC)O)O)C(=O)N2C1)OC

InChI

InChI=1S/C23H33N3O6/c1-5-6-13-9-17-21(30-4)25-16-8-7-14(10-15(16)22(29)26(17)11-13)32-23-20(28)19(27)18(24-3)12(2)31-23/h6-8,10,12,17-21,23-25,27-28H,5,9,11H2,1-4H3/b13-6+/t12-,17?,18-,19+,20+,21?,23-/m0/s1

InChIKey

DIPVWSTVQDONTF-NUAZBEIESA-N

Compound name

(8E)-2-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

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]+	448.24422	211.3
[M+Na]+	470.22616	214.9
[M-H]-	446.22966	214.8
[M+NH4]+	465.27076	217.9
[M+K]+	486.20010	215.3
[M+H-H2O]+	430.23420	203.0
[M+HCOO]-	492.23514	218.1
[M+CH3COO]-	506.25079	232.0
[M+Na-2H]-	468.21161	206.2
[M]+	447.23639	206.7
[M]-	447.23749	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.24422

211.3

[M+Na]+

470.22616

214.9

[M-H]-

446.22966

214.8

[M+NH4]+

465.27076

217.9

[M+K]+

486.20010

215.3

[M+H-H2O]+

430.23420

203.0

[M+HCOO]-

492.23514

218.1

[M+CH3COO]-

506.25079

232.0

[M+Na-2H]-

468.21161

206.2

[M]+

447.23639

206.7

[M]-

447.23749

206.7

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

Dc 102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe