PubChemLite - Veraguamide b (C36H57BrN4O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](OC(=O)[C@@H](N(C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](NC1=O)C(C)C)C)C(C)C)C(C)C)C)C(C)C)CCCC#CBr

InChI

InChI=1S/C36H57BrN4O8/c1-20(2)27-33(44)40(11)29(22(5)6)36(47)49-30(23(7)8)34(45)41-19-15-16-25(41)32(43)39(10)28(21(3)4)35(46)48-26(17-13-12-14-18-37)24(9)31(42)38-27/h20-30H,12-13,15-17,19H2,1-11H3,(H,38,42)/t24-,25-,26+,27-,28-,29-,30-/m0/s1

InChIKey

UQYHDSHIIDYSSP-PYYGQVSISA-N

Compound name

(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

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]+	753.34328	247.1
[M+Na]+	775.32522	253.4
[M-H]-	751.32872	244.9
[M+NH4]+	770.36982	241.1
[M+K]+	791.29916	243.1
[M+H-H2O]+	735.33326	244.1
[M+HCOO]-	797.33420	240.4
[M+CH3COO]-	811.34985	277.3
[M+Na-2H]-	773.31067	230.5
[M]+	752.33545	255.8
[M]-	752.33655	255.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.34328

247.1

[M+Na]+

775.32522

253.4

[M-H]-

751.32872

244.9

[M+NH4]+

770.36982

241.1

[M+K]+

791.29916

243.1

[M+H-H2O]+

735.33326

244.1

[M+HCOO]-

797.33420

240.4

[M+CH3COO]-

811.34985

277.3

[M+Na-2H]-

773.31067

230.5

[M]+

752.33545

255.8

[M]-

752.33655

255.8

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

Veraguamide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe