3-[3-[(1s,5s,6r,7s,9s,10s)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2-hydroxy-4-methoxybenzoic acid (C25H29NO7)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)OC)O2

InChI

InChI=1S/C25H29NO7/c1-23(8-7-18(28)26-19-15(32-3)5-4-14(20(19)29)22(30)31)17(27)6-9-25-11-13-10-16(21(23)25)33-24(13,2)12-25/h4-6,9,13,16,21,29H,7-8,10-12H2,1-3H3,(H,26,28)(H,30,31)/t13-,16+,21+,23-,24+,25+/m1/s1

InChIKey

PXPXMMBXBGBWAU-USZGVGCCSA-N

Compound name

3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2-hydroxy-4-methoxybenzoic 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]+	456.201676	199.0
[M+Na]+	478.183618	202.6
[M-H]-	454.187124	199.9
[M+NH4]+	473.228223	218.8
[M+K]+	494.157558	200.1
[M+H-H2O]+	438.191660	193.8
[M+HCOO]-	500.192601	203.4
[M+CH3COO]-	514.208251	205.6
[M+Na-2H]-	476.169066	202.8
[M]+	455.19385142	205.9
[M]-	455.19494858	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.201676

199.0

[M+Na]+

478.183618

202.6

[M-H]-

454.187124

199.9

[M+NH4]+

473.228223

218.8

[M+K]+

494.157558

200.1

[M+H-H2O]+

438.191660

193.8

[M+HCOO]-

500.192601

203.4

[M+CH3COO]-

514.208251

205.6

[M+Na-2H]-

476.169066

202.8

[M]+

455.19385142

205.9

[M]-

455.19494858

205.9

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

3-[3-[(1s,5s,6r,7s,9s,10s)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2-hydroxy-4-methoxybenzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe