PubChemLite - Nhatrangin b (C21H31BrO8)

Structural Information

Molecular Formula

SMILES

C[C@@H](CC[C@@H](C1=C(C=CC(=C1)O)Br)OC)[C@H]([C@@H](C)C(=O)O)OC(=O)C[C@H]([C@@H](C)O)O

InChI

InChI=1S/C21H31BrO8/c1-11(5-8-18(29-4)15-9-14(24)6-7-16(15)22)20(12(2)21(27)28)30-19(26)10-17(25)13(3)23/h6-7,9,11-13,17-18,20,23-25H,5,8,10H2,1-4H3,(H,27,28)/t11-,12+,13+,17+,18-,20+/m0/s1

InChIKey

ZMDNPAXGEYVRDA-WVQPDWTRSA-N

Compound name

(2R,3R,4S,7S)-7-(2-bromo-5-hydroxyphenyl)-3-[(3R,4R)-3,4-dihydroxypentanoyl]oxy-7-methoxy-2,4-dimethylheptanoic acid

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]+	491.12752	206.7
[M+Na]+	513.10946	208.9
[M-H]-	489.11296	205.6
[M+NH4]+	508.15406	214.1
[M+K]+	529.08340	200.3
[M+H-H2O]+	473.11750	204.3
[M+HCOO]-	535.11844	213.0
[M+CH3COO]-	549.13409	229.0
[M+Na-2H]-	511.09491	197.6
[M]+	490.11969	226.6
[M]-	490.12079	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.12752

206.7

[M+Na]+

513.10946

208.9

[M-H]-

489.11296

205.6

[M+NH4]+

508.15406

214.1

[M+K]+

529.08340

200.3

[M+H-H2O]+

473.11750

204.3

[M+HCOO]-

535.11844

213.0

[M+CH3COO]-

549.13409

229.0

[M+Na-2H]-

511.09491

197.6

[M]+

490.11969

226.6

[M]-

490.12079

226.6

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

Nhatrangin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe