PubChemLite - Hapalosin c (C28H41NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H41NO6/c1-6-7-8-9-13-16-24-20(4)28(33)35-26(19(2)3)27(32)29(5)22(23(30)18-25(31)34-24)17-21-14-11-10-12-15-21/h10-12,14-15,19-20,22,24,26H,6-9,13,16-18H2,1-5H3/t20-,22-,24+,26-/m0/s1

InChIKey

OOKZFSOXPOOYFR-XDDOSOJWSA-N

Compound name

(2S,5S,10R,11S)-5-benzyl-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,6,8,12-tetrone

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]+	488.30068	219.1
[M+Na]+	510.28262	223.6
[M-H]-	486.28612	222.9
[M+NH4]+	505.32722	220.5
[M+K]+	526.25656	222.1
[M+H-H2O]+	470.29066	213.5
[M+HCOO]-	532.29160	229.5
[M+CH3COO]-	546.30725	240.6
[M+Na-2H]-	508.26807	211.3
[M]+	487.29285	220.8
[M]-	487.29395	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.30068

219.1

[M+Na]+

510.28262

223.6

[M-H]-

486.28612

222.9

[M+NH4]+

505.32722

220.5

[M+K]+

526.25656

222.1

[M+H-H2O]+

470.29066

213.5

[M+HCOO]-

532.29160

229.5

[M+CH3COO]-

546.30725

240.6

[M+Na-2H]-

508.26807

211.3

[M]+

487.29285

220.8

[M]-

487.29395

220.8

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

Hapalosin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe