Hapalosin e (C27H41NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)N([C@H]([C@@H](CC(=O)O1)O)CC2=CC=CC=C2)C)CC)C

InChI

InChI=1S/C27H41NO6/c1-5-7-8-9-13-16-24-19(3)27(32)34-23(6-2)26(31)28(4)21(22(29)18-25(30)33-24)17-20-14-11-10-12-15-20/h10-12,14-15,19,21-24,29H,5-9,13,16-18H2,1-4H3/t19-,21-,22+,23-,24+/m0/s1

InChIKey

AZBCVXGNHJUBLD-SMQFJCFBSA-N

Compound name

(2S,5S,6R,10R,11S)-5-benzyl-2-ethyl-10-heptyl-6-hydroxy-4,11-dimethyl-1,9-dioxa-4-azacyclododecane-3,8,12-trione

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]+	476.300676	218.2
[M+Na]+	498.282618	222.5
[M-H]-	474.286124	220.7
[M+NH4]+	493.327223	219.5
[M+K]+	514.256558	220.5
[M+H-H2O]+	458.290660	212.6
[M+HCOO]-	520.291601	228.1
[M+CH3COO]-	534.307251	235.2
[M+Na-2H]-	496.268066	211.3
[M]+	475.29285142	218.9
[M]-	475.29394858	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.300676

218.2

[M+Na]+

498.282618

222.5

[M-H]-

474.286124

220.7

[M+NH4]+

493.327223

219.5

[M+K]+

514.256558

220.5

[M+H-H2O]+

458.290660

212.6

[M+HCOO]-

520.291601

228.1

[M+CH3COO]-

534.307251

235.2

[M+Na-2H]-

496.268066

211.3

[M]+

475.29285142

218.9

[M]-

475.29394858

218.9

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

Hapalosin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe