PubChemLite - Cryptophycin g (C25H30ClNO7)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H](C/C=C/C(=O)N[C@@H](CC1=CC(=C(C=C1)OC)Cl)C(=O)O)O)[C@H]([C@H](C2=CC=CC=C2)O)O

InChI

InChI=1S/C25H30ClNO7/c1-15(23(30)24(31)17-7-4-3-5-8-17)20(28)9-6-10-22(29)27-19(25(32)33)14-16-11-12-21(34-2)18(26)13-16/h3-8,10-13,15,19-20,23-24,28,30-31H,9,14H2,1-2H3,(H,27,29)(H,32,33)/b10-6+/t15-,19-,20-,23+,24-/m0/s1

InChIKey

JCCRURJDQIVIFI-URPFFZMFSA-N

Compound name

(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl]amino]propanoic acid

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]+	492.17836	212.1
[M+Na]+	514.16030	211.9
[M-H]-	490.16380	212.3
[M+NH4]+	509.20490	216.1
[M+K]+	530.13424	208.6
[M+H-H2O]+	474.16834	205.2
[M+HCOO]-	536.16928	218.8
[M+CH3COO]-	550.18493	234.3
[M+Na-2H]-	512.14575	204.3
[M]+	491.17053	214.0
[M]-	491.17163	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.17836

212.1

[M+Na]+

514.16030

211.9

[M-H]-

490.16380

212.3

[M+NH4]+

509.20490

216.1

[M+K]+

530.13424

208.6

[M+H-H2O]+

474.16834

205.2

[M+HCOO]-

536.16928

218.8

[M+CH3COO]-

550.18493

234.3

[M+Na-2H]-

512.14575

204.3

[M]+

491.17053

214.0

[M]-

491.17163

214.0

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

Cryptophycin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe