PubChemLite - Naltriben (C26H25NO4)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8O6

InChI

InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1

InChIKey

ZHVWWEYETMPAMX-IFKAHUTRSA-N

Compound name

(1S,2S,13R,21R)-22-(cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol

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]+	416.18562	197.3
[M+Na]+	438.16756	213.4
[M+NH4]+	433.21216	211.1
[M+K]+	454.14150	206.1
[M-H]-	414.17106	211.5
[M+Na-2H]-	436.15301	201.6
[M]+	415.17779	205.5
[M]-	415.17889	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.18562

197.3

[M+Na]+

438.16756

213.4

[M+NH4]+

433.21216

211.1

[M+K]+

454.14150

206.1

[M-H]-

414.17106

211.5

[M+Na-2H]-

436.15301

201.6

[M]+

415.17779

205.5

[M]-

415.17889

205.5

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

Naltriben

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe