PubChemLite - Hemicellulase (C60H110O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CC(O)CCCCCCC)COC(=O)CCCCCCC/C=C/CC(O)CCCCCCC

InChI

InChI=1S/C60H110O9/c1-4-7-10-25-34-43-54(61)46-37-28-19-13-16-22-31-40-49-58(64)67-52-57(69-60(66)51-42-33-24-18-15-21-30-39-48-56(63)45-36-27-12-9-6-3)53-68-59(65)50-41-32-23-17-14-20-29-38-47-55(62)44-35-26-11-8-5-2/h28-30,37-39,54-57,61-63H,4-27,31-36,40-53H2,1-3H3/b37-28+,38-29+,39-30+

InChIKey

HEIVHBXVVHLPSK-OTDRRXFESA-N

Compound name

2,3-bis[[(E)-12-hydroxynonadec-9-enoyl]oxy]propyl (E)-12-hydroxynonadec-9-enoate

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]+	975.82228	328.9
[M+Na]+	997.80422	329.9
[M-H]-	973.80772	316.8
[M+NH4]+	992.84882	336.8
[M+K]+	1013.7782	341.2
[M+H-H2O]+	957.81226	327.6
[M+HCOO]-	1019.8132	312.1
[M+CH3COO]-	1033.8289	322.2
[M+Na-2H]-	995.78967	305.2
[M]+	974.81445	330.3
[M]-	974.81555	330.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.82228

328.9

[M+Na]+

997.80422

329.9

[M-H]-

973.80772

316.8

[M+NH4]+

992.84882

336.8

[M+K]+

1013.7782

341.2

[M+H-H2O]+

957.81226

327.6

[M+HCOO]-

1019.8132

312.1

[M+CH3COO]-

1033.8289

322.2

[M+Na-2H]-

995.78967

305.2

[M]+

974.81445

330.3

[M]-

974.81555

330.3

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

Hemicellulase

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe