PubChemLite - Calothrixamide b (C29H54N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCC[C@H](C)[C@@H](CCCCCCCC[C@@H](C)/C=C\C=C(/C)\C(=O)N[C@@H](C)CO)OC(=O)N

InChI

InChI=1S/C29H54N2O4/c1-6-7-8-14-19-24(3)27(35-29(30)34)21-15-12-10-9-11-13-17-23(2)18-16-20-25(4)28(33)31-26(5)22-32/h16,18,20,23-24,26-27,32H,6-15,17,19,21-22H2,1-5H3,(H2,30,34)(H,31,33)/b18-16-,25-20+/t23-,24+,26+,27-/m1/s1

InChIKey

WQPQQBBVOYDVPX-VBDFEYIOSA-N

Compound name

[(7S,8R,17R,18Z,20E)-22-[[(2S)-1-hydroxypropan-2-yl]amino]-7,17,21-trimethyl-22-oxodocosa-18,20-dien-8-yl] carbamate

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]+	495.41564	231.3
[M+Na]+	517.39758	242.4
[M-H]-	493.40108	230.6
[M+NH4]+	512.44218	236.6
[M+K]+	533.37152	240.3
[M+H-H2O]+	477.40562	231.8
[M+HCOO]-	539.40656	223.2
[M+CH3COO]-	553.42221	250.0
[M+Na-2H]-	515.38303	220.8
[M]+	494.40781	225.0
[M]-	494.40891	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.41564

231.3

[M+Na]+

517.39758

242.4

[M-H]-

493.40108

230.6

[M+NH4]+

512.44218

236.6

[M+K]+

533.37152

240.3

[M+H-H2O]+

477.40562

231.8

[M+HCOO]-

539.40656

223.2

[M+CH3COO]-

553.42221

250.0

[M+Na-2H]-

515.38303

220.8

[M]+

494.40781

225.0

[M]-

494.40891

225.0

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

Calothrixamide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe