PubChemLite - Griseoviridin (C22H27N3O7S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C/C=C\2/C(=O)NC/C=C/C=C/[C@H](C[C@H](CC3=NC(=CO3)C(=O)N[C@H](CS2)C(=O)O1)O)O

InChI

InChI=1S/C22H27N3O7S/c1-13-6-7-18-21(29)23-8-4-2-3-5-14(26)9-15(27)10-19-24-16(11-31-19)20(28)25-17(12-33-18)22(30)32-13/h2-5,7,11,13-15,17,26-27H,6,8-10,12H2,1H3,(H,23,29)(H,25,28)/b4-2+,5-3+,18-7-/t13-,14-,15-,17-/m1/s1

InChIKey

UXWOXTQWVMFRSE-JCSRQJCQSA-N

Compound name

(1S,9R,11S,12E,14E,19Z,22R)-9,11-dihydroxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.14,7]heptacosa-4,7(27),12,14,19-pentaene-3,18,24-trione

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]+	478.16426	223.4
[M+Na]+	500.14620	219.5
[M-H]-	476.14970	220.8
[M+NH4]+	495.19080	220.9
[M+K]+	516.12014	219.3
[M+H-H2O]+	460.15424	212.3
[M+HCOO]-	522.15518	221.0
[M+CH3COO]-	536.17083	221.0
[M+Na-2H]-	498.13165	220.7
[M]+	477.15643	220.8
[M]-	477.15753	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.16426

223.4

[M+Na]+

500.14620

219.5

[M-H]-

476.14970

220.8

[M+NH4]+

495.19080

220.9

[M+K]+

516.12014

219.3

[M+H-H2O]+

460.15424

212.3

[M+HCOO]-

522.15518

221.0

[M+CH3COO]-

536.17083

221.0

[M+Na-2H]-

498.13165

220.7

[M]+

477.15643

220.8

[M]-

477.15753

220.8

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

Griseoviridin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe