PubChemLite - 270902-51-7 (C25H42N2O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1CC[C@H](CNC1=O)OC(=O)C2CCCCC2)OC)O)O)O

InChI

InChI=1S/C25H42N2O8/c1-25(2,3)13-12-18(28)19(29)20(30)21(34-4)23(32)27-17-11-10-16(14-26-22(17)31)35-24(33)15-8-6-5-7-9-15/h12-13,15-21,28-30H,5-11,14H2,1-4H3,(H,26,31)(H,27,32)/b13-12+/t16-,17+,18-,19+,20-,21-/m1/s1

InChIKey

XSYJUVKQRPLTAU-BKMGADMVSA-N

Compound name

[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] cyclohexanecarboxylate

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]+	499.30141	210.3
[M+Na]+	521.28335	203.6
[M-H]-	497.28685	208.4
[M+NH4]+	516.32795	211.4
[M+K]+	537.25729	209.6
[M+H-H2O]+	481.29139	202.9
[M+HCOO]-	543.29233	211.7
[M+CH3COO]-	557.30798	234.6
[M+Na-2H]-	519.26880	201.4
[M]+	498.29358	200.1
[M]-	498.29468	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.30141

210.3

[M+Na]+

521.28335

203.6

[M-H]-

497.28685

208.4

[M+NH4]+

516.32795

211.4

[M+K]+

537.25729

209.6

[M+H-H2O]+

481.29139

202.9

[M+HCOO]-

543.29233

211.7

[M+CH3COO]-

557.30798

234.6

[M+Na-2H]-

519.26880

201.4

[M]+

498.29358

200.1

[M]-

498.29468

200.1

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

270902-51-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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