PubChemLite - Callystatin a (C29H44O4)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@H]([C@H](C)C(=O)[C@H](C)/C=C(\C)/C=C/C[C@@H](C)/C=C(/CC)\C=C\[C@H]1CC=CC(=O)O1)O

InChI

InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1

InChIKey

QPJTWGLLJWBDQW-KMMMXHTBSA-N

Compound name

(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-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]+	457.33125	220.5
[M+Na]+	479.31319	218.2
[M-H]-	455.31669	220.0
[M+NH4]+	474.35779	226.5
[M+K]+	495.28713	214.8
[M+H-H2O]+	439.32123	213.3
[M+HCOO]-	501.32217	227.4
[M+CH3COO]-	515.33782	238.1
[M+Na-2H]-	477.29864	207.1
[M]+	456.32342	220.4
[M]-	456.32452	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.33125

220.5

[M+Na]+

479.31319

218.2

[M-H]-

455.31669

220.0

[M+NH4]+

474.35779

226.5

[M+K]+

495.28713

214.8

[M+H-H2O]+

439.32123

213.3

[M+HCOO]-

501.32217

227.4

[M+CH3COO]-

515.33782

238.1

[M+Na-2H]-

477.29864

207.1

[M]+

456.32342

220.4

[M]-

456.32452

220.4

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

Callystatin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe