PubChemLite - Sapintoxin d (C30H37NO8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC

InChI

InChI=1S/C30H37NO8/c1-15-11-22-28(36,24(15)34)13-18(14-32)12-20-23-27(4,5)30(23,39-17(3)33)25(16(2)29(20,22)37)38-26(35)19-9-7-8-10-21(19)31-6/h7-12,16,20,22-23,25,31-32,36-37H,13-14H2,1-6H3/t16-,20+,22-,23-,25-,28-,29-,30-/m1/s1

InChIKey

UPAIGGMQTARRMN-CSSCWBSHSA-N

Compound name

[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate

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]+	540.25918	212.8
[M+Na]+	562.24112	220.4
[M+NH4]+	557.28572	221.7
[M+K]+	578.21506	214.7
[M-H]-	538.24462	220.0
[M+Na-2H]-	560.22657	218.6
[M]+	539.25135	217.4
[M]-	539.25245	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.25918

212.8

[M+Na]+

562.24112

220.4

[M+NH4]+

557.28572

221.7

[M+K]+

578.21506

214.7

[M-H]-

538.24462

220.0

[M+Na-2H]-

560.22657

218.6

[M]+

539.25135

217.4

[M]-

539.25245

217.4

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

Sapintoxin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe