PubChemLite - Tumonoic acid c (C27H45NO8)

Structural Information

Molecular Formula

SMILES

CCCCCCC/C=C(\C)/[C@H]([C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)O)O

InChI

InChI=1S/C27H45NO8/c1-7-8-9-10-11-12-14-18(4)22(29)19(5)24(30)28-16-13-15-21(28)26(33)36-23(17(2)3)27(34)35-20(6)25(31)32/h14,17,19-23,29H,7-13,15-16H2,1-6H3,(H,31,32)/b18-14+/t19-,20+,21+,22-,23-/m1/s1

InChIKey

JMMSUMNUHPWPOM-ITIUQMENSA-N

Compound name

(2S)-2-[(2R)-2-[(2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-methylbutanoyl]oxypropanoic 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]+	512.32178	221.2
[M+Na]+	534.30372	233.7
[M-H]-	510.30722	226.1
[M+NH4]+	529.34832	236.5
[M+K]+	550.27766	230.3
[M+H-H2O]+	494.31176	227.5
[M+HCOO]-	556.31270	215.9
[M+CH3COO]-	570.32835	242.6
[M+Na-2H]-	532.28917	213.4
[M]+	511.31395	221.6
[M]-	511.31505	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.32178

221.2

[M+Na]+

534.30372

233.7

[M-H]-

510.30722

226.1

[M+NH4]+

529.34832

236.5

[M+K]+

550.27766

230.3

[M+H-H2O]+

494.31176

227.5

[M+HCOO]-

556.31270

215.9

[M+CH3COO]-

570.32835

242.6

[M+Na-2H]-

532.28917

213.4

[M]+

511.31395

221.6

[M]-

511.31505

221.6

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

Tumonoic acid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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