PubChemLite - Calothrixamide a (C29H52N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H52N2O4/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/h6,16,18,20,23-24,26-27,32H,1,7-15,17,19,21-22H2,2-5H3,(H2,30,34)(H,31,33)/b18-16-,25-20+/t23-,24+,26+,27-/m1/s1

InChIKey

MQZZDNJDULBWLQ-VBDFEYIOSA-N

Compound name

[(7S,8R,17R,18Z,20E)-22-[[(2S)-1-hydroxypropan-2-yl]amino]-7,17,21-trimethyl-22-oxodocosa-1,18,20-trien-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]+	493.39998	228.5
[M+Na]+	515.38192	240.2
[M-H]-	491.38542	228.5
[M+NH4]+	510.42652	234.2
[M+K]+	531.35586	237.7
[M+H-H2O]+	475.38996	229.1
[M+HCOO]-	537.39090	221.2
[M+CH3COO]-	551.40655	249.3
[M+Na-2H]-	513.36737	218.6
[M]+	492.39215	222.1
[M]-	492.39325	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.39998

228.5

[M+Na]+

515.38192

240.2

[M-H]-

491.38542

228.5

[M+NH4]+

510.42652

234.2

[M+K]+

531.35586

237.7

[M+H-H2O]+

475.38996

229.1

[M+HCOO]-

537.39090

221.2

[M+CH3COO]-

551.40655

249.3

[M+Na-2H]-

513.36737

218.6

[M]+

492.39215

222.1

[M]-

492.39325

222.1

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

Calothrixamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe