PubChemLite - Oligostatin c (C31H55NO24)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC(C(CO)O)C(C(C=O)O)O)CO)CO)O)O)NC4C(C(C(C(C4O)O)O)CO)O

InChI

InChI=1S/C31H55NO24/c1-7-13(32-14-15(40)8(2-33)16(41)20(45)19(14)44)18(43)23(48)29(51-7)55-27-11(5-36)53-31(25(50)22(27)47)56-28-12(6-37)52-30(24(49)21(28)46)54-26(10(39)4-35)17(42)9(38)3-34/h3,7-33,35-50H,2,4-6H2,1H3

InChIKey

FMMZPCNEGIECQB-UHFFFAOYSA-N

Compound name

4-[5-[5-[3,4-dihydroxy-6-methyl-5-[[2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal

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]+	826.31868	261.2
[M+Na]+	848.30062	262.0
[M+NH4]+	843.34522	262.6
[M+K]+	864.27456	266.4
[M-H]-	824.30412	256.0
[M+Na-2H]-	846.28607	285.1
[M]+	825.31085	261.0
[M]-	825.31195	261.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

826.31868

261.2

[M+Na]+

848.30062

262.0

[M+NH4]+

843.34522

262.6

[M+K]+

864.27456

266.4

[M-H]-

824.30412

256.0

[M+Na-2H]-

846.28607

285.1

[M]+

825.31085

261.0

[M]-

825.31195

261.0

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

Oligostatin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe