PubChemLite - 12,13-dihydroxyfumitremorgin c (C22H25N3O5)

Structural Information

Molecular Formula

SMILES

CC(=C[C@H]1C2=C([C@@H]([C@@]3(N1C(=O)[C@@H]4CCCN4C3=O)O)O)C5=C(N2)C=C(C=C5)OC)C

InChI

InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1

InChIKey

CPHRCQUGNAGVIB-FWJAZRMLSA-N

Compound name

(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

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]+	412.18668	199.9
[M+Na]+	434.16862	209.2
[M+NH4]+	429.21322	206.4
[M+K]+	450.14256	206.5
[M-H]-	410.17212	198.3
[M+Na-2H]-	432.15407	197.2
[M]+	411.17885	200.5
[M]-	411.17995	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.18668

199.9

[M+Na]+

434.16862

209.2

[M+NH4]+

429.21322

206.4

[M+K]+

450.14256

206.5

[M-H]-

410.17212

198.3

[M+Na-2H]-

432.15407

197.2

[M]+

411.17885

200.5

[M]-

411.17995

200.5

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

12,13-dihydroxyfumitremorgin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe