PubChemLite - Hapalosin d (C27H41NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H41NO6/c1-5-6-7-8-12-15-21-17-24(30)34-26(19(2)3)27(32)28(4)22(23(29)18-25(31)33-21)16-20-13-10-9-11-14-20/h9-11,13-14,19,21-23,26,29H,5-8,12,15-18H2,1-4H3/t21-,22+,23-,26+/m1/s1

InChIKey

OKLJLJXFMBXPDZ-VUMQFKOGSA-N

Compound name

(2S,5S,6R,10R)-5-benzyl-10-heptyl-6-hydroxy-4-methyl-2-propan-2-yl-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]+	476.30068	217.9
[M+Na]+	498.28262	221.1
[M-H]-	474.28612	220.1
[M+NH4]+	493.32722	218.8
[M+K]+	514.25656	219.6
[M+H-H2O]+	458.29066	212.3
[M+HCOO]-	520.29160	226.9
[M+CH3COO]-	534.30725	234.8
[M+Na-2H]-	496.26807	210.6
[M]+	475.29285	217.6
[M]-	475.29395	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.30068

217.9

[M+Na]+

498.28262

221.1

[M-H]-

474.28612

220.1

[M+NH4]+

493.32722

218.8

[M+K]+

514.25656

219.6

[M+H-H2O]+

458.29066

212.3

[M+HCOO]-

520.29160

226.9

[M+CH3COO]-

534.30725

234.8

[M+Na-2H]-

496.26807

210.6

[M]+

475.29285

217.6

[M]-

475.29395

217.6

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

Hapalosin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe