PubChemLite - Spiruchostatin b (C21H33N3O6S2)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(CC(=O)OC\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C)O

InChI

InChI=1S/C21H33N3O6S2/c1-4-12(2)19-16(25)10-18(27)30-14-7-5-6-8-31-32-11-15(21(29)24-19)23-20(28)13(3)22-17(26)9-14/h5,7,12-16,19,25H,4,6,8-11H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/b7-5+/t12?,13-,14?,15-,16?,19?/m1/s1

InChIKey

MJHZJODQLYCXHE-MIPJXIAYSA-N

Compound name

(9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

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]+	488.18838	210.0
[M+Na]+	510.17032	210.8
[M-H]-	486.17382	193.4
[M+NH4]+	505.21492	209.1
[M+K]+	526.14426	208.7
[M+H-H2O]+	470.17836	214.2
[M+HCOO]-	532.17930	196.0
[M+CH3COO]-	546.19495	219.3
[M+Na-2H]-	508.15577	207.0
[M]+	487.18055	202.5
[M]-	487.18165	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.18838

210.0

[M+Na]+

510.17032

210.8

[M-H]-

486.17382

193.4

[M+NH4]+

505.21492

209.1

[M+K]+

526.14426

208.7

[M+H-H2O]+

470.17836

214.2

[M+HCOO]-

532.17930

196.0

[M+CH3COO]-

546.19495

219.3

[M+Na-2H]-

508.15577

207.0

[M]+

487.18055

202.5

[M]-

487.18165

202.5

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

Spiruchostatin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe