PubChemLite - 10-desacetyltaxuyunnanin c (C26H38O7)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)C)O

InChI

InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1

InChIKey

RAKDXBHPGCOTQG-SFPMZPPXSA-N

Compound name

[(1S,2S,3S,5S,8S,10S,14S)-2,14-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

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]+	463.26903	211.1
[M+Na]+	485.25097	214.8
[M-H]-	461.25447	211.5
[M+NH4]+	480.29557	217.5
[M+K]+	501.22491	214.4
[M+H-H2O]+	445.25901	207.3
[M+HCOO]-	507.25995	212.7
[M+CH3COO]-	521.27560	246.6
[M+Na-2H]-	483.23642	204.0
[M]+	462.26120	211.4
[M]-	462.26230	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.26903

211.1

[M+Na]+

485.25097

214.8

[M-H]-

461.25447

211.5

[M+NH4]+

480.29557

217.5

[M+K]+

501.22491

214.4

[M+H-H2O]+

445.25901

207.3

[M+HCOO]-

507.25995

212.7

[M+CH3COO]-

521.27560

246.6

[M+Na-2H]-

483.23642

204.0

[M]+

462.26120

211.4

[M]-

462.26230

211.4

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

10-desacetyltaxuyunnanin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe